Molecule SMILES: CN=C1NC(C)(C)C1O
Rotational constants A, B, C (GHz): 2.59055, 1.19353, 1.0166
Dipole moment mu (Debye): 2.597
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1304.5781
Zero-point vibrational energy (Hartree): 0.179749
Internal energy at 0 K (Hartree): -420.403911
Internal energy at 298.15 K (Hartree): -420.393291
Enthalpy at 298.15 K (Hartree): -420.392346
Free energy at 298.15 K (Hartree): -420.439388
Heat capacity at 298.15 K (cal/mol K): 38.549
Atomization energy at 0 K (kcal/mol): -1937.560794318
Atomization energy at 298.15 K (kcal/mol): -1949.560021416
Atomization enthalpy at 298.15 K (kcal/mol): -1961.414293935
Atomization free energy at 298.15 K (kcal/mol): -1796.580857324