Molecule SMILES: OC1CC2C=CCC12O
Rotational constants A, B, C (GHz): 2.05139, 1.77426, 1.60282
Dipole moment mu (Debye): 0.9283
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 987.9774
Zero-point vibrational energy (Hartree): 0.159571
Internal energy at 0 K (Hartree): -423.020458
Internal energy at 298.15 K (Hartree): -423.012312
Enthalpy at 298.15 K (Hartree): -423.011368
Free energy at 298.15 K (Hartree): -423.053025
Heat capacity at 298.15 K (cal/mol K): 32.492
Atomization energy at 0 K (kcal/mol): -1858.1583154941
Atomization energy at 298.15 K (kcal/mol): -1869.9335218791
Atomization enthalpy at 298.15 K (kcal/mol): -1880.602429897
Atomization free energy at 298.15 K (kcal/mol): -1729.083479248