Molecule SMILES: CCC(C)CN1CC1
Rotational constants A, B, C (GHz): 5.21422, 0.94841, 0.85505
Dipole moment mu (Debye): 0.9643
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1431.4156
Zero-point vibrational energy (Hartree): 0.210974
Internal energy at 0 K (Hartree): -330.30276
Internal energy at 298.15 K (Hartree): -330.293078
Enthalpy at 298.15 K (Hartree): -330.292134
Free energy at 298.15 K (Hartree): -330.337489
Heat capacity at 298.15 K (cal/mol K): 35.46
Atomization energy at 0 K (kcal/mol): -2062.8730866
Atomization energy at 298.15 K (kcal/mol): -2077.238650137
Atomization enthalpy at 298.15 K (kcal/mol): -2090.280169684
Atomization free energy at 298.15 K (kcal/mol): -1911.0585792121