Molecule SMILES: CC1C2CC(CCO)N12
Rotational constants A, B, C (GHz): 2.89125, 1.00201, 0.89022
Dipole moment mu (Debye): 0.5248
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1408.7812
Zero-point vibrational energy (Hartree): 0.194151
Internal energy at 0 K (Hartree): -404.292558
Internal energy at 298.15 K (Hartree): -404.283049
Enthalpy at 298.15 K (Hartree): -404.282105
Free energy at 298.15 K (Hartree): -404.327234
Heat capacity at 298.15 K (cal/mol K): 35.679
Atomization energy at 0 K (kcal/mol): -2016.2899559851
Atomization energy at 298.15 K (kcal/mol): -2029.8755258351
Atomization enthalpy at 298.15 K (kcal/mol): -2042.323421868
Atomization free energy at 298.15 K (kcal/mol): -1868.4300103151