Molecule SMILES: CC1C=CC2C(C=O)N12
Rotational constants A, B, C (GHz): 2.43956, 1.53724, 1.24936
Dipole moment mu (Debye): 3.3639
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1068.6986
Zero-point vibrational energy (Hartree): 0.147432
Internal energy at 0 K (Hartree): -401.932298
Internal energy at 298.15 K (Hartree): -401.924248
Enthalpy at 298.15 K (Hartree): -401.923304
Free energy at 298.15 K (Hartree): -401.964861
Heat capacity at 298.15 K (cal/mol K): 30.837
Atomization energy at 0 K (kcal/mol): -1790.9088034731
Atomization energy at 298.15 K (kcal/mol): -1801.8556979781
Atomization enthalpy at 298.15 K (kcal/mol): -1811.931609991
Atomization free energy at 298.15 K (kcal/mol): -1668.4648548301