Molecule SMILES: O=C1NC2C1CNC2=O
Rotational constants A, B, C (GHz): 3.12943, 1.50225, 1.20408
Dipole moment mu (Debye): 2.5882
Isotropic polarizability alpha (Bohr^3): 65.3
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 999.9341
Zero-point vibrational energy (Hartree): 0.11552
Internal energy at 0 K (Hartree): -454.006294
Internal energy at 298.15 K (Hartree): -453.999077
Enthalpy at 298.15 K (Hartree): -453.998133
Free energy at 298.15 K (Hartree): -454.03834
Heat capacity at 298.15 K (cal/mol K): 27.226
Atomization energy at 0 K (kcal/mol): -1552.4045552441
Atomization energy at 298.15 K (kcal/mol): -1561.2072514961
Atomization enthalpy at 298.15 K (kcal/mol): -1569.504175494
Atomization free energy at 298.15 K (kcal/mol): -1449.128496515