Molecule SMILES: O=C1C2CN2CC11CN1
Rotational constants A, B, C (GHz): 2.84118, 1.70775, 1.2913
Dipole moment mu (Debye): 2.2699
Isotropic polarizability alpha (Bohr^3): 73.05
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 987.7784
Zero-point vibrational energy (Hartree): 0.137973
Internal energy at 0 K (Hartree): -417.978711
Internal energy at 298.15 K (Hartree): -417.971468
Enthalpy at 298.15 K (Hartree): -417.970523
Free energy at 298.15 K (Hartree): -418.010367
Heat capacity at 298.15 K (cal/mol K): 28.448
Atomization energy at 0 K (kcal/mol): -1671.429207346
Atomization energy at 298.15 K (kcal/mol): -1681.9933213611
Atomization enthalpy at 298.15 K (kcal/mol): -1691.47560986
Atomization free energy at 298.15 K (kcal/mol): -1554.793482007