Molecule SMILES: CCc1cccc(=O)o1
Rotational constants A, B, C (GHz): 2.80971, 1.32934, 0.95628
Dipole moment mu (Debye): 4.4496
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 1227.0086
Zero-point vibrational energy (Hartree): 0.136389
Internal energy at 0 K (Hartree): -421.900895
Internal energy at 298.15 K (Hartree): -421.89271
Enthalpy at 298.15 K (Hartree): -421.891766
Free energy at 298.15 K (Hartree): -421.934216
Heat capacity at 298.15 K (cal/mol K): 30.423
Atomization energy at 0 K (kcal/mol): -1783.4740768411
Atomization energy at 298.15 K (kcal/mol): -1793.4477048871
Atomization enthalpy at 298.15 K (kcal/mol): -1802.9306208951
Atomization free energy at 298.15 K (kcal/mol): -1668.2433441531