Molecule SMILES: CC1(CC(C1)OC=O)C
Rotational constants A, B, C (GHz): 4.5885, 0.73756, 0.71308
Dipole moment mu (Debye): 4.2093
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1648.2704
Zero-point vibrational energy (Hartree): 0.180253
Internal energy at 0 K (Hartree): -424.250264
Internal energy at 298.15 K (Hartree): -424.2405
Enthalpy at 298.15 K (Hartree): -424.239555
Free energy at 298.15 K (Hartree): -424.285516
Heat capacity at 298.15 K (cal/mol K): 35.918
Atomization energy at 0 K (kcal/mol): -2002.0210288341
Atomization energy at 298.15 K (kcal/mol): -2014.5580311451
Atomization enthalpy at 298.15 K (kcal/mol): -2026.412303664
Atomization free energy at 298.15 K (kcal/mol): -1861.260092481