Molecule SMILES: CC(=NO)C1CCC1O
Rotational constants A, B, C (GHz): 2.4059, 1.28444, 1.00252
Dipole moment mu (Debye): 2.1817
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1256.1384
Zero-point vibrational energy (Hartree): 0.169521
Internal energy at 0 K (Hartree): -440.238262
Internal energy at 298.15 K (Hartree): -440.228665
Enthalpy at 298.15 K (Hartree): -440.227721
Free energy at 298.15 K (Hartree): -440.27326
Heat capacity at 298.15 K (cal/mol K): 35.614
Atomization energy at 0 K (kcal/mol): -1845.8854944721
Atomization energy at 298.15 K (kcal/mol): -1857.638110533
Atomization enthalpy at 298.15 K (kcal/mol): -1868.900014556
Atomization free energy at 298.15 K (kcal/mol): -1711.3425448