Molecule SMILES: CC1C=CC2N1CC2=O
Rotational constants A, B, C (GHz): 3.7342, 1.30107, 1.09259
Dipole moment mu (Debye): 2.5504
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1123.8453
Zero-point vibrational energy (Hartree): 0.147869
Internal energy at 0 K (Hartree): -401.951414
Internal energy at 298.15 K (Hartree): -401.943626
Enthalpy at 298.15 K (Hartree): -401.942682
Free energy at 298.15 K (Hartree): -401.983788
Heat capacity at 298.15 K (cal/mol K): 30.168
Atomization energy at 0 K (kcal/mol): -1802.904265517
Atomization energy at 298.15 K (kcal/mol): -1814.0155673801
Atomization enthalpy at 298.15 K (kcal/mol): -1824.091479393
Atomization free energy at 298.15 K (kcal/mol): -1680.3417176731