Molecule SMILES: CCC1(OCC1C)C=O
Rotational constants A, B, C (GHz): 2.02104, 1.34537, 1.21729
Dipole moment mu (Debye): 2.7464
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1215.4406
Zero-point vibrational energy (Hartree): 0.179752
Internal energy at 0 K (Hartree): -424.225441
Internal energy at 298.15 K (Hartree): -424.215323
Enthalpy at 298.15 K (Hartree): -424.214379
Free energy at 298.15 K (Hartree): -424.260808
Heat capacity at 298.15 K (cal/mol K): 36.322
Atomization energy at 0 K (kcal/mol): -1986.4443729271
Atomization energy at 298.15 K (kcal/mol): -1998.759237052
Atomization enthalpy at 298.15 K (kcal/mol): -2010.61413708
Atomization free energy at 298.15 K (kcal/mol): -1845.755600109