Molecule SMILES: OCC12CC1C1CC2O1
Rotational constants A, B, C (GHz): 3.13834, 1.42326, 1.26357
Dipole moment mu (Debye): 1.1387
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1056.9203
Zero-point vibrational energy (Hartree): 0.160603
Internal energy at 0 K (Hartree): -422.963815
Internal energy at 298.15 K (Hartree): -422.956228
Enthalpy at 298.15 K (Hartree): -422.955283
Free energy at 298.15 K (Hartree): -422.995915
Heat capacity at 298.15 K (cal/mol K): 30.383
Atomization energy at 0 K (kcal/mol): -1822.6143232071
Atomization energy at 298.15 K (kcal/mol): -1834.740307123
Atomization enthalpy at 298.15 K (kcal/mol): -1845.408587632
Atomization free energy at 298.15 K (kcal/mol): -1693.2464402581