Molecule SMILES: CN1C2CC(C)(C)C12C
Rotational constants A, B, C (GHz): 2.12722, 1.56305, 1.34482
Dipole moment mu (Debye): 0.9155
Isotropic polarizability alpha (Bohr^3): 89.61
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1163.7213
Zero-point vibrational energy (Hartree): 0.215547
Internal energy at 0 K (Hartree): -368.376545
Internal energy at 298.15 K (Hartree): -368.366558
Enthalpy at 298.15 K (Hartree): -368.365614
Free energy at 298.15 K (Hartree): -368.410112
Heat capacity at 298.15 K (cal/mol K): 39.202
Atomization energy at 0 K (kcal/mol): -2205.325787217
Atomization energy at 298.15 K (kcal/mol): -2220.3891407621
Atomization enthalpy at 298.15 K (kcal/mol): -2234.023028805
Atomization free energy at 298.15 K (kcal/mol): -2043.654995966