Molecule SMILES: NC1=NC2C(CO)C2O1
Rotational constants A, B, C (GHz): 2.64865, 1.48177, 1.23632
Dipole moment mu (Debye): 2.6471
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1053.8804
Zero-point vibrational energy (Hartree): 0.137589
Internal energy at 0 K (Hartree): -455.137222
Internal energy at 298.15 K (Hartree): -455.129136
Enthalpy at 298.15 K (Hartree): -455.128192
Free energy at 298.15 K (Hartree): -455.170267
Heat capacity at 298.15 K (cal/mol K): 30.943
Atomization energy at 0 K (kcal/mol): -1634.220433682
Atomization energy at 298.15 K (kcal/mol): -1644.254930101
Atomization enthalpy at 298.15 K (kcal/mol): -1653.737846109
Atomization free energy at 298.15 K (kcal/mol): -1518.200294672