Molecule SMILES: CN=COC1CNC1=O
Rotational constants A, B, C (GHz): 3.80571, 0.8788, 0.74309
Dipole moment mu (Debye): 3.2639
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1510.6803
Zero-point vibrational energy (Hartree): 0.134628
Internal energy at 0 K (Hartree): -455.149618
Internal energy at 298.15 K (Hartree): -455.140288
Enthalpy at 298.15 K (Hartree): -455.139344
Free energy at 298.15 K (Hartree): -455.185095
Heat capacity at 298.15 K (cal/mol K): 32.104
Atomization energy at 0 K (kcal/mol): -1641.999035246
Atomization energy at 298.15 K (kcal/mol): -1651.252910469
Atomization enthalpy at 298.15 K (kcal/mol): -1660.735826477
Atomization free energy at 298.15 K (kcal/mol): -1527.504998124