Molecule SMILES: O=C1CC2N3CC3C2=C1
Rotational constants A, B, C (GHz): 4.50185, 1.29371, 1.15357
Dipole moment mu (Debye): 2.8645
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1041.6123
Zero-point vibrational energy (Hartree): 0.125689
Internal energy at 0 K (Hartree): -400.702976
Internal energy at 298.15 K (Hartree): -400.696241
Enthalpy at 298.15 K (Hartree): -400.695297
Free energy at 298.15 K (Hartree): -400.734095
Heat capacity at 298.15 K (cal/mol K): 27.046
Atomization energy at 0 K (kcal/mol): -1647.349804489
Atomization energy at 298.15 K (kcal/mol): -1657.344767841
Atomization enthalpy at 298.15 K (kcal/mol): -1666.234687844
Atomization free energy at 298.15 K (kcal/mol): -1537.3706946221