Molecule SMILES: CCC1CCOCC=C1
Rotational constants A, B, C (GHz): 3.04683, 1.05971, 0.84432
Dipole moment mu (Debye): 1.326
Isotropic polarizability alpha (Bohr^3): 88.01
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1444.2109
Zero-point vibrational energy (Hartree): 0.206809
Internal energy at 0 K (Hartree): -388.294265
Internal energy at 298.15 K (Hartree): -388.285012
Enthalpy at 298.15 K (Hartree): -388.284068
Free energy at 298.15 K (Hartree): -388.328768
Heat capacity at 298.15 K (cal/mol K): 35.307
Atomization energy at 0 K (kcal/mol): -2165.965285192
Atomization energy at 298.15 K (kcal/mol): -2180.6006775991
Atomization enthalpy at 298.15 K (kcal/mol): -2193.641569637
Atomization free energy at 298.15 K (kcal/mol): -2011.6194064981