Molecule SMILES: CC1OCC(=O)CC=C1
Rotational constants A, B, C (GHz): 2.96655, 1.29199, 0.96543
Dipole moment mu (Debye): 3.128
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1231.401
Zero-point vibrational energy (Hartree): 0.158626
Internal energy at 0 K (Hartree): -423.040099
Internal energy at 298.15 K (Hartree): -423.031326
Enthalpy at 298.15 K (Hartree): -423.030382
Free energy at 298.15 K (Hartree): -423.074681
Heat capacity at 298.15 K (cal/mol K): 32.631
Atomization energy at 0 K (kcal/mol): -1870.4832197631
Atomization energy at 298.15 K (kcal/mol): -1881.8649780051
Atomization enthalpy at 298.15 K (kcal/mol): -1892.533886023
Atomization free energy at 298.15 K (kcal/mol): -1742.672814152