Molecule SMILES: COC1C(NC1=N)C=O
Rotational constants A, B, C (GHz): 2.45707, 1.2076, 0.85828
Dipole moment mu (Debye): 2.0388
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1315.0225
Zero-point vibrational energy (Hartree): 0.133947
Internal energy at 0 K (Hartree): -455.123582
Internal energy at 298.15 K (Hartree): -455.114278
Enthalpy at 298.15 K (Hartree): -455.113334
Free energy at 298.15 K (Hartree): -455.158472
Heat capacity at 298.15 K (cal/mol K): 32.639
Atomization energy at 0 K (kcal/mol): -1625.661210922
Atomization energy at 298.15 K (kcal/mol): -1634.9314013791
Atomization enthalpy at 298.15 K (kcal/mol): -1644.4143173871
Atomization free energy at 298.15 K (kcal/mol): -1510.798826017