Molecule SMILES: C1CCN(C=CC1)C=O
Rotational constants A, B, C (GHz): 3.1064, 1.18979, 0.91046
Dipole moment mu (Debye): 3.8738
Isotropic polarizability alpha (Bohr^3): 85.27
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1292.5142
Zero-point vibrational energy (Hartree): 0.173639
Internal energy at 0 K (Hartree): -403.190588
Internal energy at 298.15 K (Hartree): -403.182309
Enthalpy at 298.15 K (Hartree): -403.181365
Free energy at 298.15 K (Hartree): -403.223811
Heat capacity at 298.15 K (cal/mol K): 31.621
Atomization energy at 0 K (kcal/mol): -1952.645483169
Atomization energy at 298.15 K (kcal/mol): -1965.225783601
Atomization enthalpy at 298.15 K (kcal/mol): -1976.487687624
Atomization free energy at 298.15 K (kcal/mol): -1817.244728694