Molecule SMILES: CC1(CCCOC1)C=O
Rotational constants A, B, C (GHz): 2.22016, 1.47282, 1.3051
Dipole moment mu (Debye): 2.6434
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1123.8314
Zero-point vibrational energy (Hartree): 0.182425
Internal energy at 0 K (Hartree): -424.250984
Internal energy at 298.15 K (Hartree): -424.242053
Enthalpy at 298.15 K (Hartree): -424.241109
Free energy at 298.15 K (Hartree): -424.284309
Heat capacity at 298.15 K (cal/mol K): 34.108
Atomization energy at 0 K (kcal/mol): -2002.4728353141
Atomization energy at 298.15 K (kcal/mol): -2015.5325526221
Atomization enthalpy at 298.15 K (kcal/mol): -2027.38745265
Atomization free energy at 298.15 K (kcal/mol): -1860.5026891181