Molecule SMILES: CC1OCC11CC2CN12
Rotational constants A, B, C (GHz): 2.9329, 1.43203, 1.25338
Dipole moment mu (Debye): 2.5434
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1088.9081
Zero-point vibrational energy (Hartree): 0.170878
Internal energy at 0 K (Hartree): -403.084018
Internal energy at 298.15 K (Hartree): -403.075815
Enthalpy at 298.15 K (Hartree): -403.074871
Free energy at 298.15 K (Hartree): -403.116868
Heat capacity at 298.15 K (cal/mol K): 31.773
Atomization energy at 0 K (kcal/mol): -1885.7718490391
Atomization energy at 298.15 K (kcal/mol): -1898.399840155
Atomization enthalpy at 298.15 K (kcal/mol): -1909.661744178
Atomization free energy at 298.15 K (kcal/mol): -1750.137033707