Molecule SMILES: CC1(CN1)C12CCC1O2
Rotational constants A, B, C (GHz): 3.0369, 1.28607, 1.24323
Dipole moment mu (Debye): 1.3172
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1135.2637
Zero-point vibrational energy (Hartree): 0.170446
Internal energy at 0 K (Hartree): -403.086956
Internal energy at 298.15 K (Hartree): -403.078398
Enthalpy at 298.15 K (Hartree): -403.077453
Free energy at 298.15 K (Hartree): -403.120301
Heat capacity at 298.15 K (cal/mol K): 33.019
Atomization energy at 0 K (kcal/mol): -1887.615470481
Atomization energy at 298.15 K (kcal/mol): -1900.0206959021
Atomization enthalpy at 298.15 K (kcal/mol): -1911.281972416
Atomization free energy at 298.15 K (kcal/mol): -1752.291272104