Molecule SMILES: CC1=CC2CC2N1C=O
Rotational constants A, B, C (GHz): 2.89239, 1.527, 1.08467
Dipole moment mu (Debye): 3.1778
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1112.5503
Zero-point vibrational energy (Hartree): 0.148301
Internal energy at 0 K (Hartree): -401.975734
Internal energy at 298.15 K (Hartree): -401.967708
Enthalpy at 298.15 K (Hartree): -401.966764
Free energy at 298.15 K (Hartree): -402.008249
Heat capacity at 298.15 K (cal/mol K): 30.896
Atomization energy at 0 K (kcal/mol): -1818.1652843971
Atomization energy at 298.15 K (kcal/mol): -1829.1272391181
Atomization enthalpy at 298.15 K (kcal/mol): -1839.203151131
Atomization free energy at 298.15 K (kcal/mol): -1695.6912153221