Molecule SMILES: CC12CC1(OC2=O)C#C
Rotational constants A, B, C (GHz): 2.75678, 1.40106, 1.17119
Dipole moment mu (Debye): 4.2039
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1075.9308
Zero-point vibrational energy (Hartree): 0.11003
Internal energy at 0 K (Hartree): -420.594605
Internal energy at 298.15 K (Hartree): -420.586194
Enthalpy at 298.15 K (Hartree): -420.58525
Free energy at 298.15 K (Hartree): -420.627609
Heat capacity at 298.15 K (cal/mol K): 31.225
Atomization energy at 0 K (kcal/mol): -1591.6169651451
Atomization energy at 298.15 K (kcal/mol): -1599.671670669
Atomization enthalpy at 298.15 K (kcal/mol): -1607.968594667
Atomization free energy at 298.15 K (kcal/mol): -1489.558273876