Molecule SMILES: CC1CC2CC2OCO1
Rotational constants A, B, C (GHz): 2.80781, 1.4346, 1.04233
Dipole moment mu (Debye): 1.9437
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1193.3669
Zero-point vibrational energy (Hartree): 0.183811
Internal energy at 0 K (Hartree): -424.217061
Internal energy at 298.15 K (Hartree): -424.208844
Enthalpy at 298.15 K (Hartree): -424.207899
Free energy at 298.15 K (Hartree): -424.249493
Heat capacity at 298.15 K (cal/mol K): 32.707
Atomization energy at 0 K (kcal/mol): -1981.1858475071
Atomization energy at 298.15 K (kcal/mol): -1994.6936062411
Atomization enthalpy at 298.15 K (kcal/mol): -2006.54787876
Atomization free energy at 298.15 K (kcal/mol): -1838.655335774