Molecule SMILES: OC1C2C(CC12O)C#C
Rotational constants A, B, C (GHz): 2.80956, 1.22633, 1.01072
Dipole moment mu (Debye): 1.6892
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1193.3262
Zero-point vibrational energy (Hartree): 0.133522
Internal energy at 0 K (Hartree): -421.748763
Internal energy at 298.15 K (Hartree): -421.739889
Enthalpy at 298.15 K (Hartree): -421.738945
Free energy at 298.15 K (Hartree): -421.781982
Heat capacity at 298.15 K (cal/mol K): 34.037
Atomization energy at 0 K (kcal/mol): -1688.0098776531
Atomization energy at 298.15 K (kcal/mol): -1697.5511519981
Atomization enthalpy at 298.15 K (kcal/mol): -1707.034068006
Atomization free energy at 298.15 K (kcal/mol): -1572.7151390471