Molecule SMILES: O=C1OC2C1NC21CC1
Rotational constants A, B, C (GHz): 4.18824, 1.24743, 1.16007
Dipole moment mu (Debye): 4.995
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1068.8842
Zero-point vibrational energy (Hartree): 0.124855
Internal energy at 0 K (Hartree): -437.854217
Internal energy at 298.15 K (Hartree): -437.846977
Enthalpy at 298.15 K (Hartree): -437.846033
Free energy at 298.15 K (Hartree): -437.886129
Heat capacity at 298.15 K (cal/mol K): 28.147
Atomization energy at 0 K (kcal/mol): -1605.5790403951
Atomization energy at 298.15 K (kcal/mol): -1615.256484193
Atomization enthalpy at 298.15 K (kcal/mol): -1624.146404196
Atomization free energy at 298.15 K (kcal/mol): -1495.841521493