Molecule SMILES: CC1OC2C3CCN3C12
Rotational constants A, B, C (GHz): 2.67674, 1.73075, 1.48845
Dipole moment mu (Debye): 0.6252
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 989.978
Zero-point vibrational energy (Hartree): 0.17243
Internal energy at 0 K (Hartree): -403.068901
Internal energy at 298.15 K (Hartree): -403.061346
Enthalpy at 298.15 K (Hartree): -403.060402
Free energy at 298.15 K (Hartree): -403.100888
Heat capacity at 298.15 K (cal/mol K): 30.199
Atomization energy at 0 K (kcal/mol): -1876.285795486
Atomization energy at 298.15 K (kcal/mol): -1889.3204124341
Atomization enthalpy at 298.15 K (kcal/mol): -1900.582316457
Atomization free energy at 298.15 K (kcal/mol): -1740.109439887