Molecule SMILES: CC1C2CC(O)C(C)N12
Rotational constants A, B, C (GHz): 2.0335, 1.66936, 1.50148
Dipole moment mu (Debye): 2.355
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1073.1384
Zero-point vibrational energy (Hartree): 0.195013
Internal energy at 0 K (Hartree): -404.329105
Internal energy at 298.15 K (Hartree): -404.320119
Enthalpy at 298.15 K (Hartree): -404.319175
Free energy at 298.15 K (Hartree): -404.361976
Heat capacity at 298.15 K (cal/mol K): 35.476
Atomization energy at 0 K (kcal/mol): -2039.2235274081
Atomization energy at 298.15 K (kcal/mol): -2053.137284465
Atomization enthalpy at 298.15 K (kcal/mol): -2065.585180498
Atomization free energy at 298.15 K (kcal/mol): -1890.2309279931