Molecule SMILES: OCC1(O)CC2CC1C2
Rotational constants A, B, C (GHz): 3.13036, 1.32654, 1.23263
Dipole moment mu (Debye): 2.1771
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1112.1058
Zero-point vibrational energy (Hartree): 0.184206
Internal energy at 0 K (Hartree): -424.211289
Internal energy at 298.15 K (Hartree): -424.203126
Enthalpy at 298.15 K (Hartree): -424.202182
Free energy at 298.15 K (Hartree): -424.243496
Heat capacity at 298.15 K (cal/mol K): 33.359
Atomization energy at 0 K (kcal/mol): -1977.5638655591
Atomization energy at 298.15 K (kcal/mol): -1991.105509779
Atomization enthalpy at 298.15 K (kcal/mol): -2002.960409807
Atomization free energy at 298.15 K (kcal/mol): -1834.892164301