Molecule SMILES: c1c([nH]c(=O)o1)C2CC2
Rotational constants A, B, C (GHz): 4.25832, 1.05241, 0.90445
Dipole moment mu (Debye): 5.3862
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1258.4212
Zero-point vibrational energy (Hartree): 0.125403
Internal energy at 0 K (Hartree): -437.927138
Internal energy at 298.15 K (Hartree): -437.919376
Enthalpy at 298.15 K (Hartree): -437.918432
Free energy at 298.15 K (Hartree): -437.959884
Heat capacity at 298.15 K (cal/mol K): 29.288
Atomization energy at 0 K (kcal/mol): -1651.337624184
Atomization energy at 298.15 K (kcal/mol): -1660.6875082841
Atomization enthalpy at 298.15 K (kcal/mol): -1669.577428287
Atomization free energy at 298.15 K (kcal/mol): -1542.123447788