Molecule SMILES: OCC1CC2CC2C1O
Rotational constants A, B, C (GHz): 2.33369, 1.40814, 1.07609
Dipole moment mu (Debye): 2.8582
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1191.1139
Zero-point vibrational energy (Hartree): 0.183857
Internal energy at 0 K (Hartree): -424.212479
Internal energy at 298.15 K (Hartree): -424.20365
Enthalpy at 298.15 K (Hartree): -424.202705
Free energy at 298.15 K (Hartree): -424.24585
Heat capacity at 298.15 K (cal/mol K): 34.359
Atomization energy at 0 K (kcal/mol): -1978.310601269
Atomization energy at 298.15 K (kcal/mol): -1991.4343244951
Atomization enthalpy at 298.15 K (kcal/mol): -2003.288597014
Atomization free energy at 298.15 K (kcal/mol): -1836.3693204871