Molecule SMILES: CCCC(C)N1CC1
Rotational constants A, B, C (GHz): 3.10758, 1.23972, 0.94127
Dipole moment mu (Debye): 0.9836
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0895
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1323.5289
Zero-point vibrational energy (Hartree): 0.21078
Internal energy at 0 K (Hartree): -330.306225
Internal energy at 298.15 K (Hartree): -330.296551
Enthalpy at 298.15 K (Hartree): -330.295607
Free energy at 298.15 K (Hartree): -330.340655
Heat capacity at 298.15 K (cal/mol K): 35.633
Atomization energy at 0 K (kcal/mol): -2065.047405285
Atomization energy at 298.15 K (kcal/mol): -2079.4179888941
Atomization enthalpy at 298.15 K (kcal/mol): -2092.459508441
Atomization free energy at 298.15 K (kcal/mol): -1913.0452727061