Molecule SMILES: CCC1COCC11CN1
Rotational constants A, B, C (GHz): 2.1936, 1.44454, 0.97342
Dipole moment mu (Debye): 2.626
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1283.9824
Zero-point vibrational energy (Hartree): 0.195411
Internal energy at 0 K (Hartree): -404.326594
Internal energy at 298.15 K (Hartree): -404.317609
Enthalpy at 298.15 K (Hartree): -404.316665
Free energy at 298.15 K (Hartree): -404.360715
Heat capacity at 298.15 K (cal/mol K): 34.165
Atomization energy at 0 K (kcal/mol): -2037.6478523091
Atomization energy at 298.15 K (kcal/mol): -2051.562236875
Atomization enthalpy at 298.15 K (kcal/mol): -2064.010132908
Atomization free energy at 298.15 K (kcal/mol): -1889.4396391441