Molecule SMILES: O=C1NC2C3CN1C23
Rotational constants A, B, C (GHz): 4.41352, 2.3917, 1.94042
Dipole moment mu (Debye): 4.8033
Isotropic polarizability alpha (Bohr^3): 59.8
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 688.999
Zero-point vibrational energy (Hartree): 0.109928
Internal energy at 0 K (Hartree): -378.698643
Internal energy at 298.15 K (Hartree): -378.69297
Enthalpy at 298.15 K (Hartree): -378.692026
Free energy at 298.15 K (Hartree): -378.728192
Heat capacity at 298.15 K (cal/mol K): 22.892
Atomization energy at 0 K (kcal/mol): -1399.874687596
Atomization energy at 298.15 K (kcal/mol): -1408.7577050001
Atomization enthalpy at 298.15 K (kcal/mol): -1416.462260502
Atomization free energy at 298.15 K (kcal/mol): -1304.414880971