Molecule SMILES: C1C2CC1C1OC21
Rotational constants A, B, C (GHz): 5.16032, 3.08239, 3.02043
Dipole moment mu (Debye): 1.8815
Isotropic polarizability alpha (Bohr^3): 58.9
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.3442
Electronic spatial extent r2 (Bohr^2): 549.7812
Zero-point vibrational energy (Hartree): 0.127986
Internal energy at 0 K (Hartree): -308.467888
Internal energy at 298.15 K (Hartree): -308.463078
Enthalpy at 298.15 K (Hartree): -308.462134
Free energy at 298.15 K (Hartree): -308.496088
Heat capacity at 298.15 K (cal/mol K): 20.497
Atomization energy at 0 K (kcal/mol): -1456.1302419371
Atomization energy at 298.15 K (kcal/mol): -1466.443979861
Atomization enthalpy at 298.15 K (kcal/mol): -1474.742158877
Atomization free energy at 298.15 K (kcal/mol): -1356.196296142