Molecule SMILES: OC12CN=C3NC1C23O
Rotational constants A, B, C (GHz): 2.58983, 1.74139, 1.12067
Dipole moment mu (Debye): 3.2431
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.1821
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.13
Electronic spatial extent r2 (Bohr^2): 1022.0651
Zero-point vibrational energy (Hartree): 0.112181
Internal energy at 0 K (Hartree): -453.892695
Internal energy at 298.15 K (Hartree): -453.884725
Enthalpy at 298.15 K (Hartree): -453.883781
Free energy at 298.15 K (Hartree): -453.924558
Heat capacity at 298.15 K (cal/mol K): 31.308
Atomization energy at 0 K (kcal/mol): -1481.120160353
Atomization energy at 298.15 K (kcal/mol): -1489.450342328
Atomization enthalpy at 298.15 K (kcal/mol): -1497.747266326
Atomization free energy at 298.15 K (kcal/mol): -1377.729267477