Molecule SMILES: CCC1C(C)C1N1CC1
Rotational constants A, B, C (GHz): 1.89791, 1.38912, 0.94527
Dipole moment mu (Debye): 0.9791
Isotropic polarizability alpha (Bohr^3): 90.91
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1387.5114
Zero-point vibrational energy (Hartree): 0.216419
Internal energy at 0 K (Hartree): -368.372185
Internal energy at 298.15 K (Hartree): -368.361937
Enthalpy at 298.15 K (Hartree): -368.360993
Free energy at 298.15 K (Hartree): -368.407712
Heat capacity at 298.15 K (cal/mol K): 37.942
Atomization energy at 0 K (kcal/mol): -2202.5898479771
Atomization energy at 298.15 K (kcal/mol): -2217.4894216731
Atomization enthalpy at 298.15 K (kcal/mol): -2231.123309716
Atomization free energy at 298.15 K (kcal/mol): -2042.1489743661