Molecule SMILES: CCC1CCC1C(C)O
Rotational constants A, B, C (GHz): 2.5571, 1.06188, 0.91226
Dipole moment mu (Debye): 1.3806
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1462.7253
Zero-point vibrational energy (Hartree): 0.227929
Internal energy at 0 K (Hartree): -389.488233
Internal energy at 298.15 K (Hartree): -389.477654
Enthalpy at 298.15 K (Hartree): -389.47671
Free energy at 298.15 K (Hartree): -389.523529
Heat capacity at 298.15 K (cal/mol K): 39.869
Atomization energy at 0 K (kcal/mol): -2287.33933099
Atomization energy at 298.15 K (kcal/mol): -2302.9197519511
Atomization enthalpy at 298.15 K (kcal/mol): -2317.146635999
Atomization free energy at 298.15 K (kcal/mol): -2120.1201051611