Molecule SMILES: CC1C2C=CC(=O)N12
Rotational constants A, B, C (GHz): 3.04493, 2.39731, 1.84453
Dipole moment mu (Debye): 4.3519
Isotropic polarizability alpha (Bohr^3): 66.67
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0518
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 767.8341
Zero-point vibrational energy (Hartree): 0.119863
Internal energy at 0 K (Hartree): -362.674218
Internal energy at 298.15 K (Hartree): -362.667556
Enthalpy at 298.15 K (Hartree): -362.666612
Free energy at 298.15 K (Hartree): -362.704872
Heat capacity at 298.15 K (cal/mol K): 25.575
Atomization energy at 0 K (kcal/mol): -1533.1519516151
Atomization energy at 298.15 K (kcal/mol): -1542.3035428711
Atomization enthalpy at 298.15 K (kcal/mol): -1550.601094378
Atomization free energy at 298.15 K (kcal/mol): -1432.0081684681