Molecule SMILES: CCC(=O)C1(CC1)OC
Rotational constants A, B, C (GHz): 2.3378, 1.27468, 0.95245
Dipole moment mu (Debye): 2.2341
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1330.7468
Zero-point vibrational energy (Hartree): 0.179226
Internal energy at 0 K (Hartree): -424.227296
Internal energy at 298.15 K (Hartree): -424.216933
Enthalpy at 298.15 K (Hartree): -424.215988
Free energy at 298.15 K (Hartree): -424.263181
Heat capacity at 298.15 K (cal/mol K): 37.235
Atomization energy at 0 K (kcal/mol): -1987.6084021221
Atomization energy at 298.15 K (kcal/mol): -1999.769526542
Atomization enthalpy at 298.15 K (kcal/mol): -2011.623799061
Atomization free energy at 298.15 K (kcal/mol): -1847.244678966