Molecule SMILES: O=C1C2NC2C1C1CO1
Rotational constants A, B, C (GHz): 2.94418, 1.32144, 1.01372
Dipole moment mu (Debye): 2.7476
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1146.2553
Zero-point vibrational energy (Hartree): 0.123789
Internal energy at 0 K (Hartree): -437.820385
Internal energy at 298.15 K (Hartree): -437.812649
Enthalpy at 298.15 K (Hartree): -437.811705
Free energy at 298.15 K (Hartree): -437.85342
Heat capacity at 298.15 K (cal/mol K): 28.687
Atomization energy at 0 K (kcal/mol): -1584.349155907
Atomization energy at 298.15 K (kcal/mol): -1593.7153552411
Atomization enthalpy at 298.15 K (kcal/mol): -1602.605275244
Atomization free energy at 298.15 K (kcal/mol): -1475.3163296121