Molecule SMILES: CCCc1c[nH]c(=O)o1
Rotational constants A, B, C (GHz): 4.36535, 0.83469, 0.73375
Dipole moment mu (Debye): 4.6427
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1551.0205
Zero-point vibrational energy (Hartree): 0.147719
Internal energy at 0 K (Hartree): -439.153588
Internal energy at 298.15 K (Hartree): -439.144648
Enthalpy at 298.15 K (Hartree): -439.143703
Free energy at 298.15 K (Hartree): -439.18801
Heat capacity at 298.15 K (cal/mol K): 32.42
Atomization energy at 0 K (kcal/mol): -1793.0944173201
Atomization energy at 298.15 K (kcal/mol): -1803.4822013061
Atomization enthalpy at 298.15 K (kcal/mol): -1813.5574858101
Atomization free energy at 298.15 K (kcal/mol): -1671.5609842361