Molecule SMILES: CC1(COC=N1)C1CO1
Rotational constants A, B, C (GHz): 3.40209, 1.20291, 1.17421
Dipole moment mu (Debye): 0.3541
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1118.7709
Zero-point vibrational energy (Hartree): 0.147744
Internal energy at 0 K (Hartree): -439.074181
Internal energy at 298.15 K (Hartree): -439.06587
Enthalpy at 298.15 K (Hartree): -439.064926
Free energy at 298.15 K (Hartree): -439.107842
Heat capacity at 298.15 K (cal/mol K): 30.717
Atomization energy at 0 K (kcal/mol): -1743.2658101571
Atomization energy at 298.15 K (kcal/mol): -1754.048297304
Atomization enthalpy at 298.15 K (kcal/mol): -1764.124209317
Atomization free energy at 298.15 K (kcal/mol): -1621.254842724