Molecule SMILES: COCC1CC=CCO1
Rotational constants A, B, C (GHz): 4.20282, 0.88204, 0.76042
Dipole moment mu (Debye): 0.2264
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1533.968
Zero-point vibrational energy (Hartree): 0.182468
Internal energy at 0 K (Hartree): -424.219529
Internal energy at 298.15 K (Hartree): -424.210315
Enthalpy at 298.15 K (Hartree): -424.209371
Free energy at 298.15 K (Hartree): -424.254055
Heat capacity at 298.15 K (cal/mol K): 33.731
Atomization energy at 0 K (kcal/mol): -1982.7345397191
Atomization energy at 298.15 K (kcal/mol): -1995.61667198
Atomization enthalpy at 298.15 K (kcal/mol): -2007.471572008
Atomization free energy at 298.15 K (kcal/mol): -1841.5180318321