Molecule SMILES: CC1(CO1)C1COC=N1
Rotational constants A, B, C (GHz): 3.21638, 1.3565, 1.10759
Dipole moment mu (Debye): 2.1597
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1115.2785
Zero-point vibrational energy (Hartree): 0.148015
Internal energy at 0 K (Hartree): -439.078251
Internal energy at 298.15 K (Hartree): -439.070049
Enthalpy at 298.15 K (Hartree): -439.069105
Free energy at 298.15 K (Hartree): -439.111479
Heat capacity at 298.15 K (cal/mol K): 30.517
Atomization energy at 0 K (kcal/mol): -1745.8197717871
Atomization energy at 298.15 K (kcal/mol): -1756.670657415
Atomization enthalpy at 298.15 K (kcal/mol): -1766.746569428
Atomization free energy at 298.15 K (kcal/mol): -1623.537092957