Molecule SMILES: CC1CC1(CO)OC=O
Rotational constants A, B, C (GHz): 2.52988, 1.14075, 0.90982
Dipole moment mu (Debye): 4.6436
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1329.1761
Zero-point vibrational energy (Hartree): 0.156306
Internal energy at 0 K (Hartree): -460.165526
Internal energy at 298.15 K (Hartree): -460.155538
Enthalpy at 298.15 K (Hartree): -460.154593
Free energy at 298.15 K (Hartree): -460.200535
Heat capacity at 298.15 K (cal/mol K): 35.703
Atomization energy at 0 K (kcal/mol): -1812.5139383431
Atomization energy at 298.15 K (kcal/mol): -1823.132645641
Atomization enthalpy at 298.15 K (kcal/mol): -1833.8009261501
Atomization free energy at 298.15 K (kcal/mol): -1684.7154554031