Molecule SMILES: CC1(CN(C=C1)C=O)C
Rotational constants A, B, C (GHz): 3.79598, 0.99253, 0.95328
Dipole moment mu (Debye): 3.9372
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1328.001
Zero-point vibrational energy (Hartree): 0.170484
Internal energy at 0 K (Hartree): -403.193166
Internal energy at 298.15 K (Hartree): -403.184
Enthalpy at 298.15 K (Hartree): -403.183056
Free energy at 298.15 K (Hartree): -403.227334
Heat capacity at 298.15 K (cal/mol K): 34.34
Atomization energy at 0 K (kcal/mol): -1954.2632013711
Atomization energy at 298.15 K (kcal/mol): -1966.2869013201
Atomization enthalpy at 298.15 K (kcal/mol): -1977.548805343
Atomization free energy at 298.15 K (kcal/mol): -1819.455442901