Molecule SMILES: CCCc1c[nH]nn1
Rotational constants A, B, C (GHz): 6.72465, 1.0457, 0.96687
Dipole moment mu (Debye): 3.9837
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1220.3449
Zero-point vibrational energy (Hartree): 0.143665
Internal energy at 0 K (Hartree): -360.053895
Internal energy at 298.15 K (Hartree): -360.046038
Enthalpy at 298.15 K (Hartree): -360.045093
Free energy at 298.15 K (Hartree): -360.087229
Heat capacity at 298.15 K (cal/mol K): 28.04
Atomization energy at 0 K (kcal/mol): -1610.1849564551
Atomization energy at 298.15 K (kcal/mol): -1620.3631524351
Atomization enthalpy at 298.15 K (kcal/mol): -1629.846068443
Atomization free energy at 298.15 K (kcal/mol): -1496.99174549