Molecule SMILES: C1CN(C=CC=C1)C=O
Rotational constants A, B, C (GHz): 3.34091, 1.23719, 0.94741
Dipole moment mu (Debye): 3.3462
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1217.4588
Zero-point vibrational energy (Hartree): 0.150312
Internal energy at 0 K (Hartree): -401.992534
Internal energy at 298.15 K (Hartree): -401.984712
Enthalpy at 298.15 K (Hartree): -401.983768
Free energy at 298.15 K (Hartree): -402.025143
Heat capacity at 298.15 K (cal/mol K): 29.9
Atomization energy at 0 K (kcal/mol): -1828.707435597
Atomization energy at 298.15 K (kcal/mol): -1839.7974021541
Atomization enthalpy at 298.15 K (kcal/mol): -1849.873314167
Atomization free energy at 298.15 K (kcal/mol): -1706.292352368