Molecule SMILES: CC1=NC(CO1)(C)C
Rotational constants A, B, C (GHz): 3.69455, 1.54896, 1.45172
Dipole moment mu (Debye): 0.997
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 989.0455
Zero-point vibrational energy (Hartree): 0.164472
Internal energy at 0 K (Hartree): -365.102735
Internal energy at 298.15 K (Hartree): -365.094023
Enthalpy at 298.15 K (Hartree): -365.093079
Free energy at 298.15 K (Hartree): -365.136103
Heat capacity at 298.15 K (cal/mol K): 31.957
Atomization energy at 0 K (kcal/mol): -1801.36498594
Atomization energy at 298.15 K (kcal/mol): -1812.784394722
Atomization enthalpy at 298.15 K (kcal/mol): -1823.453930249
Atomization free energy at 298.15 K (kcal/mol): -1675.182338675