Molecule SMILES: C1CCC(C1)C=O
Rotational constants A, B, C (GHz): 4.88246, 1.89835, 1.68988
Dipole moment mu (Debye): 2.9632
Isotropic polarizability alpha (Bohr^3): 63.7
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 793.835
Zero-point vibrational energy (Hartree): 0.149301
Internal energy at 0 K (Hartree): -309.744522
Internal energy at 298.15 K (Hartree): -309.737233
Enthalpy at 298.15 K (Hartree): -309.736288
Free energy at 298.15 K (Hartree): -309.777869
Heat capacity at 298.15 K (cal/mol K): 25.43
Atomization energy at 0 K (kcal/mol): -1629.377946729
Atomization energy at 298.15 K (kcal/mol): -1639.91319533
Atomization enthalpy at 298.15 K (kcal/mol): -1649.396738847
Atomization free energy at 298.15 K (kcal/mol): -1519.302827985