Molecule SMILES: CC1(C#C)C2CC1C2=O
Rotational constants A, B, C (GHz): 2.32469, 1.86103, 1.19432
Dipole moment mu (Debye): 3.1108
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1042.3774
Zero-point vibrational energy (Hartree): 0.134064
Internal energy at 0 K (Hartree): -384.618333
Internal energy at 298.15 K (Hartree): -384.610045
Enthalpy at 298.15 K (Hartree): -384.609101
Free energy at 298.15 K (Hartree): -384.650801
Heat capacity at 298.15 K (cal/mol K): 32.265
Atomization energy at 0 K (kcal/mol): -1742.8397315461
Atomization energy at 298.15 K (kcal/mol): -1752.7493536741
Atomization enthalpy at 298.15 K (kcal/mol): -1762.232269682
Atomization free energy at 298.15 K (kcal/mol): -1627.3297573531