Molecule SMILES: CC1C(C)C1OC=O
Rotational constants A, B, C (GHz): 3.33712, 1.34191, 1.19009
Dipole moment mu (Debye): 3.8406
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1083.281
Zero-point vibrational energy (Hartree): 0.151612
Internal energy at 0 K (Hartree): -384.951074
Internal energy at 298.15 K (Hartree): -384.941978
Enthalpy at 298.15 K (Hartree): -384.941034
Free energy at 298.15 K (Hartree): -384.985395
Heat capacity at 298.15 K (cal/mol K): 31.609
Atomization energy at 0 K (kcal/mol): -1718.4672819861
Atomization energy at 298.15 K (kcal/mol): -1728.7571745681
Atomization enthalpy at 298.15 K (kcal/mol): -1738.83371409
Atomization free energy at 298.15 K (kcal/mol): -1599.620214931