Molecule SMILES: CC1OCCC=CC1O
Rotational constants A, B, C (GHz): 2.31639, 1.56959, 1.12235
Dipole moment mu (Debye): 2.1173
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1166.4155
Zero-point vibrational energy (Hartree): 0.183257
Internal energy at 0 K (Hartree): -424.227925
Internal energy at 298.15 K (Hartree): -424.218978
Enthalpy at 298.15 K (Hartree): -424.218034
Free energy at 298.15 K (Hartree): -424.261402
Heat capacity at 298.15 K (cal/mol K): 34.54
Atomization energy at 0 K (kcal/mol): -1988.0031052831
Atomization energy at 298.15 K (kcal/mol): -2001.052782447
Atomization enthalpy at 298.15 K (kcal/mol): -2012.907682475
Atomization free energy at 298.15 K (kcal/mol): -1846.1283404551