Molecule SMILES: CC1N=COC1(C)CO
Rotational constants A, B, C (GHz): 2.50497, 1.41925, 1.17223
Dipole moment mu (Debye): 0.6615
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1141.8386
Zero-point vibrational energy (Hartree): 0.170439
Internal energy at 0 K (Hartree): -440.30627
Internal energy at 298.15 K (Hartree): -440.297051
Enthalpy at 298.15 K (Hartree): -440.296107
Free energy at 298.15 K (Hartree): -440.340133
Heat capacity at 298.15 K (cal/mol K): 34.842
Atomization energy at 0 K (kcal/mol): -1888.561126544
Atomization energy at 298.15 K (kcal/mol): -1900.550941007
Atomization enthalpy at 298.15 K (kcal/mol): -1911.81284503
Atomization free energy at 298.15 K (kcal/mol): -1753.305954157