Molecule SMILES: CCC1C2CC1C2=NO
Rotational constants A, B, C (GHz): 3.46545, 0.95687, 0.86667
Dipole moment mu (Debye): 1.5454
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1416.1668
Zero-point vibrational energy (Hartree): 0.170421
Internal energy at 0 K (Hartree): -403.048354
Internal energy at 298.15 K (Hartree): -403.039438
Enthalpy at 298.15 K (Hartree): -403.038494
Free energy at 298.15 K (Hartree): -403.082253
Heat capacity at 298.15 K (cal/mol K): 33.895
Atomization energy at 0 K (kcal/mol): -1863.3923680631
Atomization energy at 298.15 K (kcal/mol): -1875.5729452621
Atomization enthalpy at 298.15 K (kcal/mol): -1886.834849285
Atomization free energy at 298.15 K (kcal/mol): -1728.4158096721