Molecule SMILES: CC1CCC1O
Rotational constants A, B, C (GHz): 4.44325, 3.84688, 2.49161
Dipole moment mu (Debye): 1.3078
Isotropic polarizability alpha (Bohr^3): 56.23
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 575.9494
Zero-point vibrational energy (Hartree): 0.142966
Internal energy at 0 K (Hartree): -271.622539
Internal energy at 298.15 K (Hartree): -271.615882
Enthalpy at 298.15 K (Hartree): -271.614937
Free energy at 298.15 K (Hartree): -271.652386
Heat capacity at 298.15 K (cal/mol K): 24.662
Atomization energy at 0 K (kcal/mol): -1456.68056733
Atomization energy at 298.15 K (kcal/mol): -1466.723221366
Atomization enthalpy at 298.15 K (kcal/mol): -1475.614396387
Atomization free energy at 298.15 K (kcal/mol): -1353.536285491