Molecule SMILES: CC1(COC=NC1)C=O
Rotational constants A, B, C (GHz): 2.67287, 1.34591, 1.29334
Dipole moment mu (Debye): 2.1075
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1075.8559
Zero-point vibrational energy (Hartree): 0.14725
Internal energy at 0 K (Hartree): -439.106196
Internal energy at 298.15 K (Hartree): -439.097444
Enthalpy at 298.15 K (Hartree): -439.0965
Free energy at 298.15 K (Hartree): -439.140397
Heat capacity at 298.15 K (cal/mol K): 31.709
Atomization energy at 0 K (kcal/mol): -1763.3555107921
Atomization energy at 298.15 K (kcal/mol): -1773.86126647
Atomization enthalpy at 298.15 K (kcal/mol): -1783.937178483
Atomization free energy at 298.15 K (kcal/mol): -1641.683398219