Molecule SMILES: ON=C1CN2CCC12
Rotational constants A, B, C (GHz): 5.04729, 1.45704, 1.28593
Dipole moment mu (Debye): 1.1582
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 953.7358
Zero-point vibrational energy (Hartree): 0.130891
Internal energy at 0 K (Hartree): -379.826062
Internal energy at 298.15 K (Hartree): -379.818892
Enthalpy at 298.15 K (Hartree): -379.817948
Free energy at 298.15 K (Hartree): -379.857794
Heat capacity at 298.15 K (cal/mol K): 26.982
Atomization energy at 0 K (kcal/mol): -1479.488636953
Atomization energy at 298.15 K (kcal/mol): -1489.209378872
Atomization enthalpy at 298.15 K (kcal/mol): -1498.099926384
Atomization free energy at 298.15 K (kcal/mol): -1372.027720703