Molecule SMILES: CC1(COC(N)=N1)C=O
Rotational constants A, B, C (GHz): 2.75893, 1.26798, 1.18048
Dipole moment mu (Debye): 3.3064
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1126.4655
Zero-point vibrational energy (Hartree): 0.135396
Internal energy at 0 K (Hartree): -455.182908
Internal energy at 298.15 K (Hartree): -455.174025
Enthalpy at 298.15 K (Hartree): -455.173081
Free energy at 298.15 K (Hartree): -455.216721
Heat capacity at 298.15 K (cal/mol K): 32.649
Atomization energy at 0 K (kcal/mol): -1662.888809856
Atomization energy at 298.15 K (kcal/mol): -1672.423181602
Atomization enthalpy at 298.15 K (kcal/mol): -1681.9060976101
Atomization free energy at 298.15 K (kcal/mol): -1547.3505977581