Molecule SMILES: CCCc1[nH]c(=O)on1
Rotational constants A, B, C (GHz): 6.50823, 0.76028, 0.68942
Dipole moment mu (Debye): 5.7156
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1599.4139
Zero-point vibrational energy (Hartree): 0.135793
Internal energy at 0 K (Hartree): -455.181507
Internal energy at 298.15 K (Hartree): -455.172727
Enthalpy at 298.15 K (Hartree): -455.171783
Free energy at 298.15 K (Hartree): -455.216223
Heat capacity at 298.15 K (cal/mol K): 31.272
Atomization energy at 0 K (kcal/mol): -1662.0096697471
Atomization energy at 298.15 K (kcal/mol): -1671.60867492
Atomization enthalpy at 298.15 K (kcal/mol): -1681.0915909281
Atomization free energy at 298.15 K (kcal/mol): -1547.0380982761