Molecule SMILES: CC1(C#C)C2CC(=O)N12
Rotational constants A, B, C (GHz): 3.66773, 1.17389, 1.1385
Dipole moment mu (Debye): 3.7137
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1116.1701
Zero-point vibrational energy (Hartree): 0.121785
Internal energy at 0 K (Hartree): -400.693018
Internal energy at 298.15 K (Hartree): -400.684591
Enthalpy at 298.15 K (Hartree): -400.683647
Free energy at 298.15 K (Hartree): -400.725758
Heat capacity at 298.15 K (cal/mol K): 32.016
Atomization energy at 0 K (kcal/mol): -1641.1010698671
Atomization energy at 298.15 K (kcal/mol): -1650.0342879911
Atomization enthalpy at 298.15 K (kcal/mol): -1658.924207994
Atomization free energy at 298.15 K (kcal/mol): -1532.1391520891