Molecule SMILES: CN1C(C=O)C(O)C1=N
Rotational constants A, B, C (GHz): 1.99235, 1.7907, 1.16717
Dipole moment mu (Debye): 2.8424
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1967
Electronic spatial extent r2 (Bohr^2): 1085.4432
Zero-point vibrational energy (Hartree): 0.133877
Internal energy at 0 K (Hartree): -455.134695
Internal energy at 298.15 K (Hartree): -455.125126
Enthalpy at 298.15 K (Hartree): -455.124182
Free energy at 298.15 K (Hartree): -455.169613
Heat capacity at 298.15 K (cal/mol K): 33.18
Atomization energy at 0 K (kcal/mol): -1632.6347184391
Atomization energy at 298.15 K (kcal/mol): -1641.738619011
Atomization enthalpy at 298.15 K (kcal/mol): -1651.2215350191
Atomization free energy at 298.15 K (kcal/mol): -1517.789903786