Molecule SMILES: O=C1OCC2CC1C=C2
Rotational constants A, B, C (GHz): 2.80947, 1.82692, 1.49302
Dipole moment mu (Debye): 4.4254
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 919.4566
Zero-point vibrational energy (Hartree): 0.139244
Internal energy at 0 K (Hartree): -421.871393
Internal energy at 298.15 K (Hartree): -421.864666
Enthalpy at 298.15 K (Hartree): -421.863722
Free energy at 298.15 K (Hartree): -421.902451
Heat capacity at 298.15 K (cal/mol K): 27.041
Atomization energy at 0 K (kcal/mol): -1764.9613063231
Atomization energy at 298.15 K (kcal/mol): -1775.849842491
Atomization enthalpy at 298.15 K (kcal/mol): -1785.332758499
Atomization free energy at 298.15 K (kcal/mol): -1648.310520768