Molecule SMILES: CCn1ccc(=O)cn1
Rotational constants A, B, C (GHz): 4.51141, 1.03478, 0.90812
Dipole moment mu (Debye): 5.8784
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1287.5236
Zero-point vibrational energy (Hartree): 0.137436
Internal energy at 0 K (Hartree): -418.038879
Internal energy at 298.15 K (Hartree): -418.030777
Enthalpy at 298.15 K (Hartree): -418.029832
Free energy at 298.15 K (Hartree): -418.072285
Heat capacity at 298.15 K (cal/mol K): 29.993
Atomization energy at 0 K (kcal/mol): -1709.185168858
Atomization energy at 298.15 K (kcal/mol): -1719.2102526421
Atomization enthalpy at 298.15 K (kcal/mol): -1728.692541141
Atomization free energy at 298.15 K (kcal/mol): -1593.6475842691