Molecule SMILES: CC1C2C=CC(CO)N12
Rotational constants A, B, C (GHz): 2.5039, 1.476, 1.22699
Dipole moment mu (Debye): 2.6094
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1108.5743
Zero-point vibrational energy (Hartree): 0.171729
Internal energy at 0 K (Hartree): -403.117628
Internal energy at 298.15 K (Hartree): -403.109178
Enthalpy at 298.15 K (Hartree): -403.108234
Free energy at 298.15 K (Hartree): -403.150475
Heat capacity at 298.15 K (cal/mol K): 33.039
Atomization energy at 0 K (kcal/mol): -1906.8624265291
Atomization energy at 298.15 K (kcal/mol): -1919.3354229221
Atomization enthalpy at 298.15 K (kcal/mol): -1930.597326945
Atomization free energy at 298.15 K (kcal/mol): -1771.2257286701