Molecule SMILES: N=C1CC2(O1)C1CCC21
Rotational constants A, B, C (GHz): 4.94952, 1.07327, 1.03088
Dipole moment mu (Debye): 2.9905
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1199.3328
Zero-point vibrational energy (Hartree): 0.148327
Internal energy at 0 K (Hartree): -401.913228
Internal energy at 298.15 K (Hartree): -401.9057
Enthalpy at 298.15 K (Hartree): -401.904756
Free energy at 298.15 K (Hartree): -401.945317
Heat capacity at 298.15 K (cal/mol K): 29.696
Atomization energy at 0 K (kcal/mol): -1778.942206843
Atomization energy at 298.15 K (kcal/mol): -1790.2166610461
Atomization enthalpy at 298.15 K (kcal/mol): -1800.292573059
Atomization free energy at 298.15 K (kcal/mol): -1656.200818934