Molecule SMILES: CCc1cc(=O)cno1
Rotational constants A, B, C (GHz): 3.43835, 1.15676, 0.92207
Dipole moment mu (Debye): 3.4865
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1250.5903
Zero-point vibrational energy (Hartree): 0.123909
Internal energy at 0 K (Hartree): -437.890273
Internal energy at 298.15 K (Hartree): -437.882122
Enthalpy at 298.15 K (Hartree): -437.881177
Free energy at 298.15 K (Hartree): -437.923653
Heat capacity at 298.15 K (cal/mol K): 29.797
Atomization energy at 0 K (kcal/mol): -1628.2045048991
Atomization energy at 298.15 K (kcal/mol): -1637.310287998
Atomization enthalpy at 298.15 K (kcal/mol): -1646.199580492
Atomization free energy at 298.15 K (kcal/mol): -1519.3881692091