Molecule SMILES: CC1OC2CC3C1N3C2
Rotational constants A, B, C (GHz): 2.83544, 1.76337, 1.57122
Dipole moment mu (Debye): 0.818
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 959.0904
Zero-point vibrational energy (Hartree): 0.174195
Internal energy at 0 K (Hartree): -403.144882
Internal energy at 298.15 K (Hartree): -403.13777
Enthalpy at 298.15 K (Hartree): -403.136826
Free energy at 298.15 K (Hartree): -403.176175
Heat capacity at 298.15 K (cal/mol K): 29.364
Atomization energy at 0 K (kcal/mol): -1923.9645568151
Atomization energy at 298.15 K (kcal/mol): -1937.27716025
Atomization enthalpy at 298.15 K (kcal/mol): -1948.539064273
Atomization free energy at 298.15 K (kcal/mol): -1787.35270997