Molecule SMILES: CCCc1coc(=O)[nH]1
Rotational constants A, B, C (GHz): 4.67221, 0.79532, 0.7119
Dipole moment mu (Debye): 5.3129
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1586.9085
Zero-point vibrational energy (Hartree): 0.147789
Internal energy at 0 K (Hartree): -439.151121
Internal energy at 298.15 K (Hartree): -439.142197
Enthalpy at 298.15 K (Hartree): -439.141253
Free energy at 298.15 K (Hartree): -439.185553
Heat capacity at 298.15 K (cal/mol K): 32.383
Atomization energy at 0 K (kcal/mol): -1791.5463526171
Atomization energy at 298.15 K (kcal/mol): -1801.9441767471
Atomization enthalpy at 298.15 K (kcal/mol): -1812.0200887601
Atomization free energy at 298.15 K (kcal/mol): -1670.0191946231