Molecule SMILES: CCN1CC1(CC)CO
Rotational constants A, B, C (GHz): 2.67467, 0.96474, 0.8133
Dipole moment mu (Debye): 1.6889
Isotropic polarizability alpha (Bohr^3): 86.88
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1550.5324
Zero-point vibrational energy (Hartree): 0.215467
Internal energy at 0 K (Hartree): -405.519834
Internal energy at 298.15 K (Hartree): -405.508873
Enthalpy at 298.15 K (Hartree): -405.507929
Free energy at 298.15 K (Hartree): -405.556041
Heat capacity at 298.15 K (cal/mol K): 40.164
Atomization energy at 0 K (kcal/mol): -2158.565071555
Atomization energy at 298.15 K (kcal/mol): -2173.0166038251
Atomization enthalpy at 298.15 K (kcal/mol): -2186.650491868
Atomization free energy at 298.15 K (kcal/mol): -1998.294880392