Molecule SMILES: CC1COC=NCCO1
Rotational constants A, B, C (GHz): 2.43302, 1.518, 1.02072
Dipole moment mu (Debye): 1.5623
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1191.7739
Zero-point vibrational energy (Hartree): 0.171899
Internal energy at 0 K (Hartree): -440.276604
Internal energy at 298.15 K (Hartree): -440.267938
Enthalpy at 298.15 K (Hartree): -440.266994
Free energy at 298.15 K (Hartree): -440.31019
Heat capacity at 298.15 K (cal/mol K): 32.701
Atomization energy at 0 K (kcal/mol): -1869.9454445501
Atomization energy at 298.15 K (kcal/mol): -1882.28227149
Atomization enthalpy at 298.15 K (kcal/mol): -1893.544175513
Atomization free energy at 298.15 K (kcal/mol): -1734.51645217