Molecule SMILES: O=C1CCC11CN2CC12
Rotational constants A, B, C (GHz): 3.01375, 1.49221, 1.22698
Dipole moment mu (Debye): 2.2128
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1054.183
Zero-point vibrational energy (Hartree): 0.147699
Internal energy at 0 K (Hartree): -401.904397
Internal energy at 298.15 K (Hartree): -401.896609
Enthalpy at 298.15 K (Hartree): -401.895665
Free energy at 298.15 K (Hartree): -401.937452
Heat capacity at 298.15 K (cal/mol K): 29.802
Atomization energy at 0 K (kcal/mol): -1773.4006748641
Atomization energy at 298.15 K (kcal/mol): -1784.511976727
Atomization enthalpy at 298.15 K (kcal/mol): -1794.58788874
Atomization free energy at 298.15 K (kcal/mol): -1651.2654606491