Molecule SMILES: COC1COCCC=C1
Rotational constants A, B, C (GHz): 2.49846, 1.37208, 1.10001
Dipole moment mu (Debye): 1.9932
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1209.8681
Zero-point vibrational energy (Hartree): 0.183118
Internal energy at 0 K (Hartree): -424.209273
Internal energy at 298.15 K (Hartree): -424.200289
Enthalpy at 298.15 K (Hartree): -424.199344
Free energy at 298.15 K (Hartree): -424.24348
Heat capacity at 298.15 K (cal/mol K): 33.488
Atomization energy at 0 K (kcal/mol): -1976.2988074151
Atomization energy at 298.15 K (kcal/mol): -1989.3252667461
Atomization enthalpy at 298.15 K (kcal/mol): -2001.179539265
Atomization free energy at 298.15 K (kcal/mol): -1834.882124157