Molecule SMILES: O=C1NC2C1C21CCO1
Rotational constants A, B, C (GHz): 3.90675, 1.22825, 1.14213
Dipole moment mu (Debye): 3.5634
Isotropic polarizability alpha (Bohr^3): 69.8
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1082.4293
Zero-point vibrational energy (Hartree): 0.124727
Internal energy at 0 K (Hartree): -437.85008
Internal energy at 298.15 K (Hartree): -437.842688
Enthalpy at 298.15 K (Hartree): -437.841744
Free energy at 298.15 K (Hartree): -437.882351
Heat capacity at 298.15 K (cal/mol K): 28.187
Atomization energy at 0 K (kcal/mol): -1602.983035662
Atomization energy at 298.15 K (kcal/mol): -1612.5650980921
Atomization enthalpy at 298.15 K (kcal/mol): -1621.455018095
Atomization free energy at 298.15 K (kcal/mol): -1493.470792491