Molecule SMILES: CC1C(C)N1C1(C)CC1
Rotational constants A, B, C (GHz): 2.22478, 1.44188, 1.15317
Dipole moment mu (Debye): 1.0863
Isotropic polarizability alpha (Bohr^3): 89.8
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1237.8343
Zero-point vibrational energy (Hartree): 0.21548
Internal energy at 0 K (Hartree): -368.368195
Internal energy at 298.15 K (Hartree): -368.35801
Enthalpy at 298.15 K (Hartree): -368.357066
Free energy at 298.15 K (Hartree): -368.402651
Heat capacity at 298.15 K (cal/mol K): 39.315
Atomization energy at 0 K (kcal/mol): -2200.086087067
Atomization energy at 298.15 K (kcal/mol): -2215.02519383
Atomization enthalpy at 298.15 K (kcal/mol): -2228.659081873
Atomization free energy at 298.15 K (kcal/mol): -2038.973151317