Molecule SMILES: C1CN(CC=C1)CC=O
Rotational constants A, B, C (GHz): 3.96915, 0.92904, 0.82058
Dipole moment mu (Debye): 2.5671
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.182
Electronic spatial extent r2 (Bohr^2): 1412.8055
Zero-point vibrational energy (Hartree): 0.170833
Internal energy at 0 K (Hartree): -403.151233
Internal energy at 298.15 K (Hartree): -403.142393
Enthalpy at 298.15 K (Hartree): -403.141448
Free energy at 298.15 K (Hartree): -403.185743
Heat capacity at 298.15 K (cal/mol K): 32.563
Atomization energy at 0 K (kcal/mol): -1927.949866474
Atomization energy at 298.15 K (kcal/mol): -1940.1781343571
Atomization enthalpy at 298.15 K (kcal/mol): -1951.439410871
Atomization free energy at 298.15 K (kcal/mol): -1793.356716082