Molecule SMILES: CC1C(C#C)C2CC12O
Rotational constants A, B, C (GHz): 2.96075, 1.30808, 1.09354
Dipole moment mu (Debye): 1.1687
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1156.2498
Zero-point vibrational energy (Hartree): 0.156949
Internal energy at 0 K (Hartree): -385.8258
Internal energy at 298.15 K (Hartree): -385.816595
Enthalpy at 298.15 K (Hartree): -385.815651
Free energy at 298.15 K (Hartree): -385.859204
Heat capacity at 298.15 K (cal/mol K): 35.425
Atomization energy at 0 K (kcal/mol): -1872.6845213351
Atomization energy at 298.15 K (kcal/mol): -1883.7958231981
Atomization enthalpy at 298.15 K (kcal/mol): -1894.464731216
Atomization free energy at 298.15 K (kcal/mol): -1744.3909337941