Molecule SMILES: C1CN(CCC=C1)C=O
Rotational constants A, B, C (GHz): 2.80445, 1.30013, 0.99275
Dipole moment mu (Debye): 3.6018
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1223.0085
Zero-point vibrational energy (Hartree): 0.173345
Internal energy at 0 K (Hartree): -403.186562
Internal energy at 298.15 K (Hartree): -403.178167
Enthalpy at 298.15 K (Hartree): -403.177223
Free energy at 298.15 K (Hartree): -403.220209
Heat capacity at 298.15 K (cal/mol K): 31.719
Atomization energy at 0 K (kcal/mol): -1950.119131935
Atomization energy at 298.15 K (kcal/mol): -1962.626641323
Atomization enthalpy at 298.15 K (kcal/mol): -1973.888545346
Atomization free energy at 298.15 K (kcal/mol): -1814.984441276