Molecule SMILES: CC12CC1C1OC1CO2
Rotational constants A, B, C (GHz): 3.12587, 1.58072, 1.27965
Dipole moment mu (Debye): 1.1072
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1029.8217
Zero-point vibrational energy (Hartree): 0.159865
Internal energy at 0 K (Hartree): -422.994523
Internal energy at 298.15 K (Hartree): -422.986908
Enthalpy at 298.15 K (Hartree): -422.985964
Free energy at 298.15 K (Hartree): -423.02613
Heat capacity at 298.15 K (cal/mol K): 30.851
Atomization energy at 0 K (kcal/mol): -1841.8838695791
Atomization energy at 298.15 K (kcal/mol): -1853.9922832431
Atomization enthalpy at 298.15 K (kcal/mol): -1864.6611912611
Atomization free energy at 298.15 K (kcal/mol): -1712.2066246931