Molecule SMILES: OC12CC1OC(=N)CC2
Rotational constants A, B, C (GHz): 3.28659, 1.36889, 1.12207
Dipole moment mu (Debye): 3.5718
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1097.8363
Zero-point vibrational energy (Hartree): 0.148306
Internal energy at 0 K (Hartree): -439.08394
Internal energy at 298.15 K (Hartree): -439.075985
Enthalpy at 298.15 K (Hartree): -439.07504
Free energy at 298.15 K (Hartree): -439.116357
Heat capacity at 298.15 K (cal/mol K): 31.394
Atomization energy at 0 K (kcal/mol): -1749.3896704881
Atomization energy at 298.15 K (kcal/mol): -1760.395550839
Atomization enthalpy at 298.15 K (kcal/mol): -1770.470835343
Atomization free energy at 298.15 K (kcal/mol): -1626.598081859