Molecule SMILES: CC1CCC(O)C1
Rotational constants A, B, C (GHz): 4.48326, 1.94944, 1.64679
Dipole moment mu (Debye): 1.6282
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 833.71
Zero-point vibrational energy (Hartree): 0.17255
Internal energy at 0 K (Hartree): -310.937644
Internal energy at 298.15 K (Hartree): -310.930087
Enthalpy at 298.15 K (Hartree): -310.929143
Free energy at 298.15 K (Hartree): -310.969737
Heat capacity at 298.15 K (cal/mol K): 28.622
Atomization energy at 0 K (kcal/mol): -1750.221119913
Atomization energy at 298.15 K (kcal/mol): -1762.3653015901
Atomization enthalpy at 298.15 K (kcal/mol): -1773.035464626
Atomization free energy at 298.15 K (kcal/mol): -1625.9881431111