Molecule SMILES: O=C1C2CN2CC11CC1
Rotational constants A, B, C (GHz): 2.7805, 1.6972, 1.28052
Dipole moment mu (Debye): 2.3913
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1013.4412
Zero-point vibrational energy (Hartree): 0.149013
Internal energy at 0 K (Hartree): -401.937711
Internal energy at 298.15 K (Hartree): -401.930257
Enthalpy at 298.15 K (Hartree): -401.929312
Free energy at 298.15 K (Hartree): -401.969625
Heat capacity at 298.15 K (cal/mol K): 29.483
Atomization energy at 0 K (kcal/mol): -1794.30550969
Atomization energy at 298.15 K (kcal/mol): -1805.626399559
Atomization enthalpy at 298.15 K (kcal/mol): -1815.701684063
Atomization free energy at 298.15 K (kcal/mol): -1671.454307706