Molecule SMILES: CC1C2C=CC1N2C=O
Rotational constants A, B, C (GHz): 3.10775, 1.35001, 1.19239
Dipole moment mu (Debye): 4.1811
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1097.4638
Zero-point vibrational energy (Hartree): 0.147866
Internal energy at 0 K (Hartree): -401.920593
Internal energy at 298.15 K (Hartree): -401.912809
Enthalpy at 298.15 K (Hartree): -401.911865
Free energy at 298.15 K (Hartree): -401.952878
Heat capacity at 298.15 K (cal/mol K): 30.322
Atomization energy at 0 K (kcal/mol): -1783.5638106281
Atomization energy at 298.15 K (kcal/mol): -1794.6776225271
Atomization enthalpy at 298.15 K (kcal/mol): -1804.75353454
Atomization free energy at 298.15 K (kcal/mol): -1660.9454144831