Molecule SMILES: CN1C2C3CC2(CO)C13
Rotational constants A, B, C (GHz): 2.19751, 1.89215, 1.17878
Dipole moment mu (Debye): 1.5052
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1087.7849
Zero-point vibrational energy (Hartree): 0.170528
Internal energy at 0 K (Hartree): -403.036918
Internal energy at 298.15 K (Hartree): -403.028599
Enthalpy at 298.15 K (Hartree): -403.027655
Free energy at 298.15 K (Hartree): -403.069589
Heat capacity at 298.15 K (cal/mol K): 32.69
Atomization energy at 0 K (kcal/mol): -1856.2161751391
Atomization energy at 298.15 K (kcal/mol): -1868.771375211
Atomization enthalpy at 298.15 K (kcal/mol): -1880.033279234
Atomization free energy at 298.15 K (kcal/mol): -1720.469035696