Molecule SMILES: C1CC23OC(C=C2)C3O1
Rotational constants A, B, C (GHz): 3.23745, 1.76591, 1.67587
Dipole moment mu (Debye): 1.269
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 876.8499
Zero-point vibrational energy (Hartree): 0.137408
Internal energy at 0 K (Hartree): -421.735944
Internal energy at 298.15 K (Hartree): -421.729436
Enthalpy at 298.15 K (Hartree): -421.728492
Free energy at 298.15 K (Hartree): -421.766588
Heat capacity at 298.15 K (cal/mol K): 27.087
Atomization energy at 0 K (kcal/mol): -1679.9658397821
Atomization energy at 298.15 K (kcal/mol): -1690.9918004211
Atomization enthalpy at 298.15 K (kcal/mol): -1700.474716429
Atomization free energy at 298.15 K (kcal/mol): -1563.055265501