Molecule SMILES: CC1CC1(C)C(=O)C#C
Rotational constants A, B, C (GHz): 2.91031, 1.14691, 0.96649
Dipole moment mu (Debye): 2.8246
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1286.8333
Zero-point vibrational energy (Hartree): 0.155785
Internal energy at 0 K (Hartree): -385.867273
Internal energy at 298.15 K (Hartree): -385.857291
Enthalpy at 298.15 K (Hartree): -385.856347
Free energy at 298.15 K (Hartree): -385.902227
Heat capacity at 298.15 K (cal/mol K): 36.588
Atomization energy at 0 K (kcal/mol): -1898.7092020921
Atomization energy at 298.15 K (kcal/mol): -1909.3329294621
Atomization enthalpy at 298.15 K (kcal/mol): -1920.00183748
Atomization free energy at 298.15 K (kcal/mol): -1771.3882535011