Molecule SMILES: OC1CNC(=N)C1=O
Rotational constants A, B, C (GHz): 3.44424, 2.02421, 1.32144
Dipole moment mu (Debye): 4.3596
Isotropic polarizability alpha (Bohr^3): 60.61
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0655
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 868.1244
Zero-point vibrational energy (Hartree): 0.108087
Internal energy at 0 K (Hartree): -415.876717
Internal energy at 298.15 K (Hartree): -415.869445
Enthalpy at 298.15 K (Hartree): -415.8685
Free energy at 298.15 K (Hartree): -415.908272
Heat capacity at 298.15 K (cal/mol K): 26.933
Atomization energy at 0 K (kcal/mol): -1374.941872499
Atomization energy at 298.15 K (kcal/mol): -1382.820875503
Atomization enthalpy at 298.15 K (kcal/mol): -1390.524803496
Atomization free energy at 298.15 K (kcal/mol): -1280.4848252561