Molecule SMILES: OC12CC1OC2C1CN1
Rotational constants A, B, C (GHz): 3.27296, 1.25288, 1.15401
Dipole moment mu (Debye): 2.5585
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1120.4746
Zero-point vibrational energy (Hartree): 0.147608
Internal energy at 0 K (Hartree): -438.998407
Internal energy at 298.15 K (Hartree): -438.990367
Enthalpy at 298.15 K (Hartree): -438.989422
Free energy at 298.15 K (Hartree): -439.031015
Heat capacity at 298.15 K (cal/mol K): 31.149
Atomization energy at 0 K (kcal/mol): -1695.7169431911
Atomization energy at 298.15 K (kcal/mol): -1706.669485277
Atomization enthalpy at 298.15 K (kcal/mol): -1716.744769781
Atomization free energy at 298.15 K (kcal/mol): -1573.0452087811