Molecule SMILES: CC(O)C1CCC1=NO
Rotational constants A, B, C (GHz): 2.18962, 1.30296, 0.99977
Dipole moment mu (Debye): 1.2473
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1273.2218
Zero-point vibrational energy (Hartree): 0.169107
Internal energy at 0 K (Hartree): -440.235874
Internal energy at 298.15 K (Hartree): -440.226175
Enthalpy at 298.15 K (Hartree): -440.225231
Free energy at 298.15 K (Hartree): -440.270592
Heat capacity at 298.15 K (cal/mol K): 36.165
Atomization energy at 0 K (kcal/mol): -1844.3870029801
Atomization energy at 298.15 K (kcal/mol): -1856.0756131231
Atomization enthalpy at 298.15 K (kcal/mol): -1867.337517146
Atomization free energy at 298.15 K (kcal/mol): -1709.6683507881