Molecule SMILES: CC(C)CCC1CN1C
Rotational constants A, B, C (GHz): 3.23735, 0.69596, 0.67077
Dipole moment mu (Debye): 1.2815
Isotropic polarizability alpha (Bohr^3): 93.68
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1873.3437
Zero-point vibrational energy (Hartree): 0.238856
Internal energy at 0 K (Hartree): -369.591548
Internal energy at 298.15 K (Hartree): -369.580424
Enthalpy at 298.15 K (Hartree): -369.57948
Free energy at 298.15 K (Hartree): -369.628399
Heat capacity at 298.15 K (cal/mol K): 41.011
Atomization energy at 0 K (kcal/mol): -2339.89948483
Atomization energy at 298.15 K (kcal/mol): -2356.0264661301
Atomization enthalpy at 298.15 K (kcal/mol): -2370.846346183
Atomization free energy at 298.15 K (kcal/mol): -2166.9184713631