Molecule SMILES: CC1CC1C1CO1
Rotational constants A, B, C (GHz): 4.94053, 2.04791, 1.76532
Dipole moment mu (Debye): 1.6213
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.35
Electronic spatial extent r2 (Bohr^2): 774.9869
Zero-point vibrational energy (Hartree): 0.148152
Internal energy at 0 K (Hartree): -309.683859
Internal energy at 298.15 K (Hartree): -309.676681
Enthalpy at 298.15 K (Hartree): -309.675736
Free energy at 298.15 K (Hartree): -309.714988
Heat capacity at 298.15 K (cal/mol K): 26.616
Atomization energy at 0 K (kcal/mol): -1591.311368262
Atomization energy at 298.15 K (kcal/mol): -1601.916270362
Atomization enthalpy at 298.15 K (kcal/mol): -1611.399813879
Atomization free energy at 298.15 K (kcal/mol): -1479.844434556