Molecule SMILES: N=COC12CC1CC2
Rotational constants A, B, C (GHz): 5.63764, 1.26673, 1.16792
Dipole moment mu (Debye): 3.1905
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1051.7684
Zero-point vibrational energy (Hartree): 0.142266
Internal energy at 0 K (Hartree): -363.826407
Internal energy at 298.15 K (Hartree): -363.818871
Enthalpy at 298.15 K (Hartree): -363.817926
Free energy at 298.15 K (Hartree): -363.858735
Heat capacity at 298.15 K (cal/mol K): 28.019
Atomization energy at 0 K (kcal/mol): -1628.309298902
Atomization energy at 298.15 K (kcal/mol): -1638.68955278
Atomization enthalpy at 298.15 K (kcal/mol): -1648.172468788
Atomization free energy at 298.15 K (kcal/mol): -1514.845004049