Molecule SMILES: COCC1(O)CCC=C1
Rotational constants A, B, C (GHz): 3.59128, 0.96707, 0.93038
Dipole moment mu (Debye): 2.0202
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1387.266
Zero-point vibrational energy (Hartree): 0.181757
Internal energy at 0 K (Hartree): -424.227364
Internal energy at 298.15 K (Hartree): -424.217855
Enthalpy at 298.15 K (Hartree): -424.216911
Free energy at 298.15 K (Hartree): -424.262138
Heat capacity at 298.15 K (cal/mol K): 35.257
Atomization energy at 0 K (kcal/mol): -1987.6510727341
Atomization energy at 298.15 K (kcal/mol): -2000.3480898401
Atomization enthalpy at 298.15 K (kcal/mol): -2012.202989868
Atomization free energy at 298.15 K (kcal/mol): -1846.590187079