Molecule SMILES: CC12CC(N1)(C#C)C2O
Rotational constants A, B, C (GHz): 3.13744, 1.30632, 1.09048
Dipole moment mu (Debye): 2.3095
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1149.7104
Zero-point vibrational energy (Hartree): 0.146367
Internal energy at 0 K (Hartree): -401.854629
Internal energy at 298.15 K (Hartree): -401.846059
Enthalpy at 298.15 K (Hartree): -401.845115
Free energy at 298.15 K (Hartree): -401.887326
Heat capacity at 298.15 K (cal/mol K): 33.682
Atomization energy at 0 K (kcal/mol): -1742.170806952
Atomization energy at 298.15 K (kcal/mol): -1752.7913967771
Atomization enthalpy at 298.15 K (kcal/mol): -1762.86730879
Atomization free energy at 298.15 K (kcal/mol): -1619.810944515