Molecule SMILES: CC1=NC2C(O)C2(C)O1
Rotational constants A, B, C (GHz): 2.51325, 1.59893, 1.30398
Dipole moment mu (Debye): 0.8359
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1061.3644
Zero-point vibrational energy (Hartree): 0.146036
Internal energy at 0 K (Hartree): -439.092177
Internal energy at 298.15 K (Hartree): -439.083137
Enthalpy at 298.15 K (Hartree): -439.082193
Free energy at 298.15 K (Hartree): -439.125768
Heat capacity at 298.15 K (cal/mol K): 33.171
Atomization energy at 0 K (kcal/mol): -1754.558462121
Atomization energy at 298.15 K (kcal/mol): -1764.8834952071
Atomization enthalpy at 298.15 K (kcal/mol): -1774.95940722
Atomization free energy at 298.15 K (kcal/mol): -1632.503569058