Molecule SMILES: C1CC11CN2CC(C2)O1
Rotational constants A, B, C (GHz): 3.4422, 1.49892, 1.39234
Dipole moment mu (Debye): 0.3201
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1014.3267
Zero-point vibrational energy (Hartree): 0.173097
Internal energy at 0 K (Hartree): -403.09093
Internal energy at 298.15 K (Hartree): -403.08378
Enthalpy at 298.15 K (Hartree): -403.082835
Free energy at 298.15 K (Hartree): -403.122201
Heat capacity at 298.15 K (cal/mol K): 29.991
Atomization energy at 0 K (kcal/mol): -1890.1091912471
Atomization energy at 298.15 K (kcal/mol): -1903.3979493401
Atomization enthalpy at 298.15 K (kcal/mol): -1914.659225854
Atomization free energy at 298.15 K (kcal/mol): -1753.4835392041