Molecule SMILES: CC1(CC=CC1)OC=O
Rotational constants A, B, C (GHz): 3.4199, 1.03945, 1.0047
Dipole moment mu (Debye): 4.2149
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1259.2981
Zero-point vibrational energy (Hartree): 0.158266
Internal energy at 0 K (Hartree): -423.064989
Internal energy at 298.15 K (Hartree): -423.05626
Enthalpy at 298.15 K (Hartree): -423.055316
Free energy at 298.15 K (Hartree): -423.098493
Heat capacity at 298.15 K (cal/mol K): 32.806
Atomization energy at 0 K (kcal/mol): -1886.1019187731
Atomization energy at 298.15 K (kcal/mol): -1897.5112874111
Atomization enthalpy at 298.15 K (kcal/mol): -1908.180195429
Atomization free energy at 298.15 K (kcal/mol): -1757.6150584601