Molecule SMILES: CC1CC(C#C)C(=O)N1
Rotational constants A, B, C (GHz): 1.99802, 1.65553, 1.17326
Dipole moment mu (Debye): 3.9028
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1121.7161
Zero-point vibrational energy (Hartree): 0.147671
Internal energy at 0 K (Hartree): -401.966797
Internal energy at 298.15 K (Hartree): -401.957973
Enthalpy at 298.15 K (Hartree): -401.957029
Free energy at 298.15 K (Hartree): -402.000393
Heat capacity at 298.15 K (cal/mol K): 33.291
Atomization energy at 0 K (kcal/mol): -1812.5572364641
Atomization energy at 298.15 K (kcal/mol): -1823.0184390031
Atomization enthalpy at 298.15 K (kcal/mol): -1833.094351016
Atomization free energy at 298.15 K (kcal/mol): -1690.7615046181