Molecule SMILES: CCc1c[nH]c(=O)cn1
Rotational constants A, B, C (GHz): 4.57284, 1.00779, 0.87571
Dipole moment mu (Debye): 3.9792
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0583
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 1320.8874
Zero-point vibrational energy (Hartree): 0.137695
Internal energy at 0 K (Hartree): -418.074363
Internal energy at 298.15 K (Hartree): -418.066273
Enthalpy at 298.15 K (Hartree): -418.065328
Free energy at 298.15 K (Hartree): -418.107456
Heat capacity at 298.15 K (cal/mol K): 30.275
Atomization energy at 0 K (kcal/mol): -1731.451698214
Atomization energy at 298.15 K (kcal/mol): -1741.4843121061
Atomization enthalpy at 298.15 K (kcal/mol): -1750.9666006051
Atomization free energy at 298.15 K (kcal/mol): -1615.717703308