Molecule SMILES: CC12NC(=N)C1(O)C2O
Rotational constants A, B, C (GHz): 2.44534, 1.5674, 1.20513
Dipole moment mu (Debye): 2.7845
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1067.3129
Zero-point vibrational energy (Hartree): 0.133863
Internal energy at 0 K (Hartree): -455.096286
Internal energy at 298.15 K (Hartree): -455.087026
Enthalpy at 298.15 K (Hartree): -455.086082
Free energy at 298.15 K (Hartree): -455.129826
Heat capacity at 298.15 K (cal/mol K): 34.489
Atomization energy at 0 K (kcal/mol): -1608.532725258
Atomization energy at 298.15 K (kcal/mol): -1617.830526111
Atomization enthalpy at 298.15 K (kcal/mol): -1627.313442119
Atomization free energy at 298.15 K (kcal/mol): -1492.823203203