Molecule SMILES: O=C1NC2CC1C1OC21
Rotational constants A, B, C (GHz): 3.37872, 1.66537, 1.51422
Dipole moment mu (Debye): 2.5993
Isotropic polarizability alpha (Bohr^3): 66.09
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 888.7126
Zero-point vibrational energy (Hartree): 0.127824
Internal energy at 0 K (Hartree): -437.900155
Internal energy at 298.15 K (Hartree): -437.893959
Enthalpy at 298.15 K (Hartree): -437.893015
Free energy at 298.15 K (Hartree): -437.930516
Heat capacity at 298.15 K (cal/mol K): 25.968
Atomization energy at 0 K (kcal/mol): -1634.405548837
Atomization energy at 298.15 K (kcal/mol): -1644.738112031
Atomization enthalpy at 298.15 K (kcal/mol): -1653.628032034
Atomization free energy at 298.15 K (kcal/mol): -1523.6947634761