Molecule SMILES: CC1CC2(CC2)N=CO1
Rotational constants A, B, C (GHz): 3.09419, 1.33458, 1.04713
Dipole moment mu (Debye): 2.139
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1196.3419
Zero-point vibrational energy (Hartree): 0.172031
Internal energy at 0 K (Hartree): -403.161928
Internal energy at 298.15 K (Hartree): -403.153716
Enthalpy at 298.15 K (Hartree): -403.152772
Free energy at 298.15 K (Hartree): -403.194517
Heat capacity at 298.15 K (cal/mol K): 32.324
Atomization energy at 0 K (kcal/mol): -1934.6610752291
Atomization energy at 298.15 K (kcal/mol): -1947.283418764
Atomization enthalpy at 298.15 K (kcal/mol): -1958.545322787
Atomization free energy at 298.15 K (kcal/mol): -1798.8624800481