Molecule SMILES: CNC1=NC(C)(C)CO1
Rotational constants A, B, C (GHz): 3.63836, 1.02136, 0.97857
Dipole moment mu (Debye): 1.4031
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2105
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1352.9765
Zero-point vibrational energy (Hartree): 0.182265
Internal energy at 0 K (Hartree): -420.439641
Internal energy at 298.15 K (Hartree): -420.429729
Enthalpy at 298.15 K (Hartree): -420.428784
Free energy at 298.15 K (Hartree): -420.474649
Heat capacity at 298.15 K (cal/mol K): 36.204
Atomization energy at 0 K (kcal/mol): -1959.981690888
Atomization energy at 298.15 K (kcal/mol): -1972.425194358
Atomization enthalpy at 298.15 K (kcal/mol): -1984.279466877
Atomization free energy at 298.15 K (kcal/mol): -1818.707452173