Molecule SMILES: O=CC1N=CN2CC12
Rotational constants A, B, C (GHz): 4.05962, 2.01673, 1.56627
Dipole moment mu (Debye): 0.9592
Isotropic polarizability alpha (Bohr^3): 61.28
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 788.7729
Zero-point vibrational energy (Hartree): 0.108012
Internal energy at 0 K (Hartree): -378.702468
Internal energy at 298.15 K (Hartree): -378.695922
Enthalpy at 298.15 K (Hartree): -378.694977
Free energy at 298.15 K (Hartree): -378.733597
Heat capacity at 298.15 K (cal/mol K): 24.016
Atomization energy at 0 K (kcal/mol): -1402.274909521
Atomization energy at 298.15 K (kcal/mol): -1410.610111568
Atomization enthalpy at 298.15 K (kcal/mol): -1418.314039561
Atomization free energy at 298.15 K (kcal/mol): -1307.806567116