Molecule SMILES: CN1CC1(C)C1(C)CC1
Rotational constants A, B, C (GHz): 2.62641, 1.21245, 1.17399
Dipole moment mu (Debye): 1.0715
Isotropic polarizability alpha (Bohr^3): 89.46
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1264.131
Zero-point vibrational energy (Hartree): 0.215428
Internal energy at 0 K (Hartree): -368.374729
Internal energy at 298.15 K (Hartree): -368.364496
Enthalpy at 298.15 K (Hartree): -368.363552
Free energy at 298.15 K (Hartree): -368.409347
Heat capacity at 298.15 K (cal/mol K): 39.345
Atomization energy at 0 K (kcal/mol): -2204.186230873
Atomization energy at 298.15 K (kcal/mol): -2219.095217204
Atomization enthalpy at 298.15 K (kcal/mol): -2232.729105247
Atomization free energy at 298.15 K (kcal/mol): -2043.174951581