Molecule SMILES: CC(=NO)C1(CCC1)C
Rotational constants A, B, C (GHz): 2.73711, 1.10825, 0.99707
Dipole moment mu (Debye): 0.5647
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1327.2353
Zero-point vibrational energy (Hartree): 0.192139
Internal energy at 0 K (Hartree): -404.308221
Internal energy at 298.15 K (Hartree): -404.298089
Enthalpy at 298.15 K (Hartree): -404.297145
Free energy at 298.15 K (Hartree): -404.343294
Heat capacity at 298.15 K (cal/mol K): 37.958
Atomization energy at 0 K (kcal/mol): -2026.118629452
Atomization energy at 298.15 K (kcal/mol): -2039.313261195
Atomization enthalpy at 298.15 K (kcal/mol): -2051.761157228
Atomization free energy at 298.15 K (kcal/mol): -1878.507804855