Molecule SMILES: CN=C1CCOC(C)O1
Rotational constants A, B, C (GHz): 2.57481, 1.34519, 0.93225
Dipole moment mu (Debye): 1.5906
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1289.5666
Zero-point vibrational energy (Hartree): 0.17056
Internal energy at 0 K (Hartree): -440.305884
Internal energy at 298.15 K (Hartree): -440.296679
Enthalpy at 298.15 K (Hartree): -440.295735
Free energy at 298.15 K (Hartree): -440.340149
Heat capacity at 298.15 K (cal/mol K): 33.784
Atomization energy at 0 K (kcal/mol): -1888.31890807
Atomization energy at 298.15 K (kcal/mol): -1900.317507659
Atomization enthalpy at 298.15 K (kcal/mol): -1911.579411682
Atomization free energy at 298.15 K (kcal/mol): -1753.315994301