Molecule SMILES: O=C1C2NC1C1NC21
Rotational constants A, B, C (GHz): 3.50547, 2.53262, 2.08653
Dipole moment mu (Debye): 4.9908
Isotropic polarizability alpha (Bohr^3): 60.36
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 686.7198
Zero-point vibrational energy (Hartree): 0.109433
Internal energy at 0 K (Hartree): -378.652996
Internal energy at 298.15 K (Hartree): -378.647338
Enthalpy at 298.15 K (Hartree): -378.646394
Free energy at 298.15 K (Hartree): -378.682493
Heat capacity at 298.15 K (cal/mol K): 23.149
Atomization energy at 0 K (kcal/mol): -1371.230784273
Atomization energy at 298.15 K (kcal/mol): -1380.123214312
Atomization enthalpy at 298.15 K (kcal/mol): -1387.827769814
Atomization free energy at 298.15 K (kcal/mol): -1275.7383471801