Molecule SMILES: CCCn1cc(nc1)C
Rotational constants A, B, C (GHz): 4.76676, 0.78304, 0.71481
Dipole moment mu (Debye): 3.7815
Isotropic polarizability alpha (Bohr^3): 86.51
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1670.0761
Zero-point vibrational energy (Hartree): 0.18318
Internal energy at 0 K (Hartree): -383.323722
Internal energy at 298.15 K (Hartree): -383.314051
Enthalpy at 298.15 K (Hartree): -383.313106
Free energy at 298.15 K (Hartree): -383.359294
Heat capacity at 298.15 K (cal/mol K): 34.651
Atomization energy at 0 K (kcal/mol): -2023.91732788
Atomization energy at 298.15 K (kcal/mol): -2036.512688528
Atomization enthalpy at 298.15 K (kcal/mol): -2048.366961047
Atomization free energy at 298.15 K (kcal/mol): -1883.253027913