Molecule SMILES: CC1OCC(C)=C1
Rotational constants A, B, C (GHz): 5.46976, 1.97827, 1.59671
Dipole moment mu (Debye): 1.7015
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 821.9987
Zero-point vibrational energy (Hartree): 0.147795
Internal energy at 0 K (Hartree): -309.734363
Internal energy at 298.15 K (Hartree): -309.726916
Enthalpy at 298.15 K (Hartree): -309.725972
Free energy at 298.15 K (Hartree): -309.765752
Heat capacity at 298.15 K (cal/mol K): 27.105
Atomization energy at 0 K (kcal/mol): -1623.003082798
Atomization energy at 298.15 K (kcal/mol): -1633.439184977
Atomization enthalpy at 298.15 K (kcal/mol): -1642.923356003
Atomization free energy at 298.15 K (kcal/mol): -1511.699301432