Molecule SMILES: CC1CC1(C)CN1CC1
Rotational constants A, B, C (GHz): 3.92057, 0.8636, 0.8048
Dipole moment mu (Debye): 1.0251
Isotropic polarizability alpha (Bohr^3): 90.86
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1560.5432
Zero-point vibrational energy (Hartree): 0.216157
Internal energy at 0 K (Hartree): -368.372253
Internal energy at 298.15 K (Hartree): -368.362114
Enthalpy at 298.15 K (Hartree): -368.36117
Free energy at 298.15 K (Hartree): -368.407456
Heat capacity at 298.15 K (cal/mol K): 38.195
Atomization energy at 0 K (kcal/mol): -2202.6325185891
Atomization energy at 298.15 K (kcal/mol): -2217.6004907661
Atomization enthalpy at 298.15 K (kcal/mol): -2231.234378809
Atomization free energy at 298.15 K (kcal/mol): -2041.9883320621