Molecule SMILES: CC(O)C1CN=C(C)O1
Rotational constants A, B, C (GHz): 2.96367, 1.15713, 1.02807
Dipole moment mu (Debye): 2.0333
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1269.001
Zero-point vibrational energy (Hartree): 0.170308
Internal energy at 0 K (Hartree): -440.316909
Internal energy at 298.15 K (Hartree): -440.307456
Enthalpy at 298.15 K (Hartree): -440.306512
Free energy at 298.15 K (Hartree): -440.351369
Heat capacity at 298.15 K (cal/mol K): 34.769
Atomization energy at 0 K (kcal/mol): -1895.2371947951
Atomization energy at 298.15 K (kcal/mol): -1907.080172152
Atomization enthalpy at 298.15 K (kcal/mol): -1918.342076175
Atomization free energy at 298.15 K (kcal/mol): -1760.3566452811