Molecule SMILES: CC1=NC2C(O)C2CO1
Rotational constants A, B, C (GHz): 2.79394, 1.49506, 1.40673
Dipole moment mu (Debye): 2.4217
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1023.7694
Zero-point vibrational energy (Hartree): 0.148218
Internal energy at 0 K (Hartree): -439.082595
Internal energy at 298.15 K (Hartree): -439.074449
Enthalpy at 298.15 K (Hartree): -439.073504
Free energy at 298.15 K (Hartree): -439.11506
Heat capacity at 298.15 K (cal/mol K): 31.356
Atomization energy at 0 K (kcal/mol): -1748.5456708831
Atomization energy at 298.15 K (kcal/mol): -1759.4316970151
Atomization enthalpy at 298.15 K (kcal/mol): -1769.506981519
Atomization free energy at 298.15 K (kcal/mol): -1625.7842026861