Molecule SMILES: CC1C2(O)CC2C11CN1
Rotational constants A, B, C (GHz): 2.61511, 1.42508, 1.20052
Dipole moment mu (Debye): 2.62
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1125.439
Zero-point vibrational energy (Hartree): 0.170136
Internal energy at 0 K (Hartree): -403.086819
Internal energy at 298.15 K (Hartree): -403.078048
Enthalpy at 298.15 K (Hartree): -403.077104
Free energy at 298.15 K (Hartree): -403.119664
Heat capacity at 298.15 K (cal/mol K): 34.432
Atomization energy at 0 K (kcal/mol): -1887.5295017481
Atomization energy at 298.15 K (kcal/mol): -1899.8010677521
Atomization enthalpy at 298.15 K (kcal/mol): -1911.062971775
Atomization free energy at 298.15 K (kcal/mol): -1751.891548871