Molecule SMILES: CCCCC1(C)CN1C
Rotational constants A, B, C (GHz): 2.73222, 0.79991, 0.70907
Dipole moment mu (Debye): 1.1854
Isotropic polarizability alpha (Bohr^3): 93.83
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1779.5193
Zero-point vibrational energy (Hartree): 0.238429
Internal energy at 0 K (Hartree): -369.596045
Internal energy at 298.15 K (Hartree): -369.584754
Enthalpy at 298.15 K (Hartree): -369.58381
Free energy at 298.15 K (Hartree): -369.6327
Heat capacity at 298.15 K (cal/mol K): 41.572
Atomization energy at 0 K (kcal/mol): -2342.7213928031
Atomization energy at 298.15 K (kcal/mol): -2358.7435801001
Atomization enthalpy at 298.15 K (kcal/mol): -2373.563460153
Atomization free energy at 298.15 K (kcal/mol): -2169.6173875721