Molecule SMILES: OC1CCC2(O)CC1C2
Rotational constants A, B, C (GHz): 3.23075, 1.31075, 1.13989
Dipole moment mu (Debye): 1.8216
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1132.8876
Zero-point vibrational energy (Hartree): 0.184103
Internal energy at 0 K (Hartree): -424.226038
Internal energy at 298.15 K (Hartree): -424.217797
Enthalpy at 298.15 K (Hartree): -424.216852
Free energy at 298.15 K (Hartree): -424.258168
Heat capacity at 298.15 K (cal/mol K): 33.782
Atomization energy at 0 K (kcal/mol): -1986.8189958001
Atomization energy at 298.15 K (kcal/mol): -2000.311694318
Atomization enthalpy at 298.15 K (kcal/mol): -2012.165966837
Atomization free energy at 298.15 K (kcal/mol): -1844.098976349