Molecule SMILES: O=C1NC2CC3C2CC13
Rotational constants A, B, C (GHz): 2.87399, 1.86934, 1.58709
Dipole moment mu (Debye): 3.7815
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 903.1861
Zero-point vibrational energy (Hartree): 0.151733
Internal energy at 0 K (Hartree): -401.958303
Internal energy at 298.15 K (Hartree): -401.951919
Enthalpy at 298.15 K (Hartree): -401.950975
Free energy at 298.15 K (Hartree): -401.988773
Heat capacity at 298.15 K (cal/mol K): 27.189
Atomization energy at 0 K (kcal/mol): -1807.227175018
Atomization energy at 298.15 K (kcal/mol): -1819.219499517
Atomization enthalpy at 298.15 K (kcal/mol): -1829.29541153
Atomization free energy at 298.15 K (kcal/mol): -1683.469850038