Molecule SMILES: CCC1COCC1C=O
Rotational constants A, B, C (GHz): 1.90768, 1.45933, 0.93206
Dipole moment mu (Debye): 2.3839
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1312.4736
Zero-point vibrational energy (Hartree): 0.181914
Internal energy at 0 K (Hartree): -424.241184
Internal energy at 298.15 K (Hartree): -424.231618
Enthalpy at 298.15 K (Hartree): -424.230673
Free energy at 298.15 K (Hartree): -424.276628
Heat capacity at 298.15 K (cal/mol K): 34.171
Atomization energy at 0 K (kcal/mol): -1996.323247114
Atomization energy at 298.15 K (kcal/mol): -2008.9844962071
Atomization enthalpy at 298.15 K (kcal/mol): -2020.8387687261
Atomization free energy at 298.15 K (kcal/mol): -1855.682792489