Molecule SMILES: O=C1NC2C1CC21CO1
Rotational constants A, B, C (GHz): 4.03074, 1.22244, 1.13963
Dipole moment mu (Debye): 2.242
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1073.4945
Zero-point vibrational energy (Hartree): 0.124741
Internal energy at 0 K (Hartree): -437.86322
Internal energy at 298.15 K (Hartree): -437.855917
Enthalpy at 298.15 K (Hartree): -437.854973
Free energy at 298.15 K (Hartree): -437.895217
Heat capacity at 298.15 K (cal/mol K): 28.282
Atomization energy at 0 K (kcal/mol): -1611.2285039221
Atomization energy at 298.15 K (kcal/mol): -1620.866414653
Atomization enthalpy at 298.15 K (kcal/mol): -1629.756334656
Atomization free energy at 298.15 K (kcal/mol): -1501.5443232851