Molecule SMILES: CC1OCC(C)=C1C=O
Rotational constants A, B, C (GHz): 2.0165, 1.65122, 0.97679
Dipole moment mu (Debye): 3.6249
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0598
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1225.8036
Zero-point vibrational energy (Hartree): 0.157302
Internal energy at 0 K (Hartree): -423.057049
Internal energy at 298.15 K (Hartree): -423.047597
Enthalpy at 298.15 K (Hartree): -423.046653
Free energy at 298.15 K (Hartree): -423.091618
Heat capacity at 298.15 K (cal/mol K): 33.779
Atomization energy at 0 K (kcal/mol): -1881.1194973131
Atomization energy at 298.15 K (kcal/mol): -1892.075176944
Atomization enthalpy at 298.15 K (kcal/mol): -1902.744084962
Atomization free energy at 298.15 K (kcal/mol): -1753.300934085