Molecule SMILES: CC1CC(N)=C(C1)C=O
Rotational constants A, B, C (GHz): 2.31303, 1.26578, 0.84336
Dipole moment mu (Debye): 5.3649
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1372.1287
Zero-point vibrational energy (Hartree): 0.17101
Internal energy at 0 K (Hartree): -403.194286
Internal energy at 298.15 K (Hartree): -403.184998
Enthalpy at 298.15 K (Hartree): -403.184054
Free energy at 298.15 K (Hartree): -403.228157
Heat capacity at 298.15 K (cal/mol K): 35.052
Atomization energy at 0 K (kcal/mol): -1954.966011451
Atomization energy at 298.15 K (kcal/mol): -1966.9131553021
Atomization enthalpy at 298.15 K (kcal/mol): -1978.175059325
Atomization free energy at 298.15 K (kcal/mol): -1819.971882808