Molecule SMILES: CC1C2C(CC12O)C#C
Rotational constants A, B, C (GHz): 2.73285, 1.21227, 0.99539
Dipole moment mu (Debye): 1.9817
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1250.6572
Zero-point vibrational energy (Hartree): 0.156984
Internal energy at 0 K (Hartree): -385.82355
Internal energy at 298.15 K (Hartree): -385.814325
Enthalpy at 298.15 K (Hartree): -385.813381
Free energy at 298.15 K (Hartree): -385.857097
Heat capacity at 298.15 K (cal/mol K): 35.402
Atomization energy at 0 K (kcal/mol): -1871.2726260851
Atomization energy at 298.15 K (kcal/mol): -1882.3713777681
Atomization enthalpy at 298.15 K (kcal/mol): -1893.040285786
Atomization free energy at 298.15 K (kcal/mol): -1743.0687723311