Molecule SMILES: CCc1c(=O)ncon1
Rotational constants A, B, C (GHz): 2.71547, 1.51982, 0.98613
Dipole moment mu (Debye): 2.2634
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0732
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1141.794
Zero-point vibrational energy (Hartree): 0.112062
Internal energy at 0 K (Hartree): -453.949178
Internal energy at 298.15 K (Hartree): -453.941143
Enthalpy at 298.15 K (Hartree): -453.940199
Free energy at 298.15 K (Hartree): -453.982581
Heat capacity at 298.15 K (cal/mol K): 28.868
Atomization energy at 0 K (kcal/mol): -1516.5637512001
Atomization energy at 298.15 K (kcal/mol): -1524.85314509
Atomization enthalpy at 298.15 K (kcal/mol): -1533.150069088
Atomization free energy at 298.15 K (kcal/mol): -1414.139222184