Molecule SMILES: O=CNC1CC2OCC12
Rotational constants A, B, C (GHz): 3.84506, 1.03587, 0.96137
Dipole moment mu (Debye): 1.9128
Isotropic polarizability alpha (Bohr^3): 73.24
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1247.7928
Zero-point vibrational energy (Hartree): 0.148579
Internal energy at 0 K (Hartree): -439.070218
Internal energy at 298.15 K (Hartree): -439.062078
Enthalpy at 298.15 K (Hartree): -439.061133
Free energy at 298.15 K (Hartree): -439.104539
Heat capacity at 298.15 K (cal/mol K): 29.874
Atomization energy at 0 K (kcal/mol): -1740.7789919901
Atomization energy at 298.15 K (kcal/mol): -1751.6687831761
Atomization enthalpy at 298.15 K (kcal/mol): -1761.74406768
Atomization free energy at 298.15 K (kcal/mol): -1619.182180497