Molecule SMILES: O=C1CN2CC11CCC21
Rotational constants A, B, C (GHz): 2.39357, 2.15911, 1.57531
Dipole moment mu (Debye): 1.9522
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 908.2715
Zero-point vibrational energy (Hartree): 0.14926
Internal energy at 0 K (Hartree): -401.848832
Internal energy at 298.15 K (Hartree): -401.842021
Enthalpy at 298.15 K (Hartree): -401.841077
Free energy at 298.15 K (Hartree): -401.879656
Heat capacity at 298.15 K (cal/mol K): 28.458
Atomization energy at 0 K (kcal/mol): -1738.533137279
Atomization energy at 298.15 K (kcal/mol): -1750.257515435
Atomization enthalpy at 298.15 K (kcal/mol): -1760.333427448
Atomization free energy at 298.15 K (kcal/mol): -1614.997950485