Molecule SMILES: CC1CC2C(CCO)N12
Rotational constants A, B, C (GHz): 2.7179, 1.07787, 0.91409
Dipole moment mu (Debye): 0.476
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1370.1314
Zero-point vibrational energy (Hartree): 0.194093
Internal energy at 0 K (Hartree): -404.292198
Internal energy at 298.15 K (Hartree): -404.28271
Enthalpy at 298.15 K (Hartree): -404.281766
Free energy at 298.15 K (Hartree): -404.32676
Heat capacity at 298.15 K (cal/mol K): 35.72
Atomization energy at 0 K (kcal/mol): -2016.0640527451
Atomization energy at 298.15 K (kcal/mol): -2029.6628002841
Atomization enthalpy at 298.15 K (kcal/mol): -2042.110696317
Atomization free energy at 298.15 K (kcal/mol): -1868.1325710491