Molecule SMILES: CC(=NO)CCC1CC1
Rotational constants A, B, C (GHz): 4.273, 0.62918, 0.58872
Dipole moment mu (Debye): 0.7267
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1934.362
Zero-point vibrational energy (Hartree): 0.192003
Internal energy at 0 K (Hartree): -404.304128
Internal energy at 298.15 K (Hartree): -404.293589
Enthalpy at 298.15 K (Hartree): -404.292645
Free energy at 298.15 K (Hartree): -404.341238
Heat capacity at 298.15 K (cal/mol K): 37.85
Atomization energy at 0 K (kcal/mol): -2023.5502351151
Atomization energy at 298.15 K (kcal/mol): -2036.4894706951
Atomization enthalpy at 298.15 K (kcal/mol): -2048.937366728
Atomization free energy at 298.15 K (kcal/mol): -1877.2176463511