Molecule SMILES: CCC1(O)CCC1C
Rotational constants A, B, C (GHz): 2.70833, 1.57324, 1.4454
Dipole moment mu (Debye): 1.2939
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1054.777
Zero-point vibrational energy (Hartree): 0.198774
Internal energy at 0 K (Hartree): -350.206106
Internal energy at 298.15 K (Hartree): -350.196717
Enthalpy at 298.15 K (Hartree): -350.195773
Free energy at 298.15 K (Hartree): -350.239395
Heat capacity at 298.15 K (cal/mol K): 35.71
Atomization energy at 0 K (kcal/mol): -2014.492770209
Atomization energy at 298.15 K (kcal/mol): -2028.153641139
Atomization enthalpy at 298.15 K (kcal/mol): -2040.602164681
Atomization free energy at 298.15 K (kcal/mol): -1868.512213994