Molecule SMILES: CC1CC(C#C)N1C=O
Rotational constants A, B, C (GHz): 1.82528, 1.57131, 1.01666
Dipole moment mu (Debye): 4.1254
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1228.5176
Zero-point vibrational energy (Hartree): 0.14577
Internal energy at 0 K (Hartree): -401.926736
Internal energy at 298.15 K (Hartree): -401.917401
Enthalpy at 298.15 K (Hartree): -401.916457
Free energy at 298.15 K (Hartree): -401.961563
Heat capacity at 298.15 K (cal/mol K): 33.681
Atomization energy at 0 K (kcal/mol): -1787.4185984151
Atomization energy at 298.15 K (kcal/mol): -1797.5591438551
Atomization enthalpy at 298.15 K (kcal/mol): -1807.635055868
Atomization free energy at 298.15 K (kcal/mol): -1666.3953301481