Molecule SMILES: OC12CNC1CNC2=O
Rotational constants A, B, C (GHz): 2.27118, 1.91487, 1.40904
Dipole moment mu (Debye): 3.0788
Isotropic polarizability alpha (Bohr^3): 68.1
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 963.884
Zero-point vibrational energy (Hartree): 0.138417
Internal energy at 0 K (Hartree): -455.161279
Internal energy at 298.15 K (Hartree): -455.153617
Enthalpy at 298.15 K (Hartree): -455.152673
Free energy at 298.15 K (Hartree): -455.193309
Heat capacity at 298.15 K (cal/mol K): 29.854
Atomization energy at 0 K (kcal/mol): -1649.316417695
Atomization energy at 298.15 K (kcal/mol): -1659.6169779301
Atomization enthalpy at 298.15 K (kcal/mol): -1669.099893938
Atomization free energy at 298.15 K (kcal/mol): -1532.6593570501