Molecule SMILES: OC1CCC1(O)C1CC1
Rotational constants A, B, C (GHz): 2.71267, 1.20485, 1.14178
Dipole moment mu (Debye): 2.6614
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1210.6402
Zero-point vibrational energy (Hartree): 0.181678
Internal energy at 0 K (Hartree): -424.199874
Internal energy at 298.15 K (Hartree): -424.190624
Enthalpy at 298.15 K (Hartree): -424.18968
Free energy at 298.15 K (Hartree): -424.233775
Heat capacity at 298.15 K (cal/mol K): 35.863
Atomization energy at 0 K (kcal/mol): -1970.4008503241
Atomization energy at 298.15 K (kcal/mol): -1983.2603922611
Atomization enthalpy at 298.15 K (kcal/mol): -1995.115292289
Atomization free energy at 298.15 K (kcal/mol): -1828.792149312