Molecule SMILES: CC1C(O)C11CC2CN12
Rotational constants A, B, C (GHz): 2.93074, 1.33019, 1.17429
Dipole moment mu (Debye): 1.6128
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1142.3603
Zero-point vibrational energy (Hartree): 0.170261
Internal energy at 0 K (Hartree): -403.08047
Internal energy at 298.15 K (Hartree): -403.07175
Enthalpy at 298.15 K (Hartree): -403.070805
Free energy at 298.15 K (Hartree): -403.113467
Heat capacity at 298.15 K (cal/mol K): 33.711
Atomization energy at 0 K (kcal/mol): -1883.5454471071
Atomization energy at 298.15 K (kcal/mol): -1895.84901607
Atomization enthalpy at 298.15 K (kcal/mol): -1907.110292584
Atomization free energy at 298.15 K (kcal/mol): -1748.002875598