Molecule SMILES: OC1C2C1C1(CC1)C2O
Rotational constants A, B, C (GHz): 2.65674, 1.36381, 1.09313
Dipole moment mu (Debye): 2.0799
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1158.7468
Zero-point vibrational energy (Hartree): 0.158056
Internal energy at 0 K (Hartree): -422.965609
Internal energy at 298.15 K (Hartree): -422.956964
Enthalpy at 298.15 K (Hartree): -422.95602
Free energy at 298.15 K (Hartree): -422.998529
Heat capacity at 298.15 K (cal/mol K): 33.683
Atomization energy at 0 K (kcal/mol): -1823.740074353
Atomization energy at 298.15 K (kcal/mol): -1835.2021537471
Atomization enthalpy at 298.15 K (kcal/mol): -1845.871061765
Atomization free energy at 298.15 K (kcal/mol): -1694.886748784