Molecule SMILES: CC1C(=O)CC1(C)C#C
Rotational constants A, B, C (GHz): 2.5426, 1.23018, 1.10345
Dipole moment mu (Debye): 2.2155
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1204.8184
Zero-point vibrational energy (Hartree): 0.155593
Internal energy at 0 K (Hartree): -385.873292
Internal energy at 298.15 K (Hartree): -385.863571
Enthalpy at 298.15 K (Hartree): -385.862627
Free energy at 298.15 K (Hartree): -385.907541
Heat capacity at 298.15 K (cal/mol K): 36.419
Atomization energy at 0 K (kcal/mol): -1902.486178763
Atomization energy at 298.15 K (kcal/mol): -1913.273685982
Atomization enthalpy at 298.15 K (kcal/mol): -1923.942594
Atomization free energy at 298.15 K (kcal/mol): -1774.722836327