Molecule SMILES: CC(C)(O)C1COC1=N
Rotational constants A, B, C (GHz): 2.54363, 1.39889, 1.12097
Dipole moment mu (Debye): 1.7551
Isotropic polarizability alpha (Bohr^3): 75.7
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1164.2443
Zero-point vibrational energy (Hartree): 0.169455
Internal energy at 0 K (Hartree): -440.292627
Internal energy at 298.15 K (Hartree): -440.283196
Enthalpy at 298.15 K (Hartree): -440.282252
Free energy at 298.15 K (Hartree): -440.326484
Heat capacity at 298.15 K (cal/mol K): 35.863
Atomization energy at 0 K (kcal/mol): -1880.0000212571
Atomization energy at 298.15 K (kcal/mol): -1891.856803812
Atomization enthalpy at 298.15 K (kcal/mol): -1903.1187078351
Atomization free energy at 298.15 K (kcal/mol): -1744.741083816