Molecule SMILES: O=C1CC2CN2C2CC12
Rotational constants A, B, C (GHz): 2.80148, 1.71867, 1.25959
Dipole moment mu (Debye): 2.9701
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1006.0196
Zero-point vibrational energy (Hartree): 0.149683
Internal energy at 0 K (Hartree): -401.929323
Internal energy at 298.15 K (Hartree): -401.922204
Enthalpy at 298.15 K (Hartree): -401.921259
Free energy at 298.15 K (Hartree): -401.960723
Heat capacity at 298.15 K (cal/mol K): 28.963
Atomization energy at 0 K (kcal/mol): -1789.0419641981
Atomization energy at 298.15 K (kcal/mol): -1800.5730695821
Atomization enthalpy at 298.15 K (kcal/mol): -1810.648354086
Atomization free energy at 298.15 K (kcal/mol): -1665.868222588