Molecule SMILES: O=C1C2NC3CN1C23
Rotational constants A, B, C (GHz): 3.88236, 2.50047, 2.07184
Dipole moment mu (Debye): 4.6226
Isotropic polarizability alpha (Bohr^3): 60.43
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 679.5496
Zero-point vibrational energy (Hartree): 0.109583
Internal energy at 0 K (Hartree): -378.657037
Internal energy at 298.15 K (Hartree): -378.651424
Enthalpy at 298.15 K (Hartree): -378.65048
Free energy at 298.15 K (Hartree): -378.686586
Heat capacity at 298.15 K (cal/mol K): 22.492
Atomization energy at 0 K (kcal/mol): -1373.766548142
Atomization energy at 298.15 K (kcal/mol): -1382.687216086
Atomization enthalpy at 298.15 K (kcal/mol): -1390.391771588
Atomization free energy at 298.15 K (kcal/mol): -1278.306741517