Molecule SMILES: CC(C)C1CC1N1CC1
Rotational constants A, B, C (GHz): 2.87056, 1.02549, 0.84918
Dipole moment mu (Debye): 1.0976
Isotropic polarizability alpha (Bohr^3): 91.2
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1487.1714
Zero-point vibrational energy (Hartree): 0.216245
Internal energy at 0 K (Hartree): -368.373373
Internal energy at 298.15 K (Hartree): -368.363329
Enthalpy at 298.15 K (Hartree): -368.362385
Free energy at 298.15 K (Hartree): -368.408576
Heat capacity at 298.15 K (cal/mol K): 37.949
Atomization energy at 0 K (kcal/mol): -2203.3353286691
Atomization energy at 298.15 K (kcal/mol): -2218.3629142011
Atomization enthalpy at 298.15 K (kcal/mol): -2231.996802244
Atomization free energy at 298.15 K (kcal/mol): -2042.6911421421