Molecule SMILES: COC1C2CC2C1C=O
Rotational constants A, B, C (GHz): 2.21032, 1.64827, 1.11267
Dipole moment mu (Debye): 2.5398
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1133.1855
Zero-point vibrational energy (Hartree): 0.157782
Internal energy at 0 K (Hartree): -422.990163
Internal energy at 298.15 K (Hartree): -422.981281
Enthalpy at 298.15 K (Hartree): -422.980337
Free energy at 298.15 K (Hartree): -423.024266
Heat capacity at 298.15 K (cal/mol K): 32.427
Atomization energy at 0 K (kcal/mol): -1839.1479303391
Atomization energy at 298.15 K (kcal/mol): -1850.4612901001
Atomization enthalpy at 298.15 K (kcal/mol): -1861.130198118
Atomization free energy at 298.15 K (kcal/mol): -1711.0369479171