Molecule SMILES: CCCC1=C(COC1)C
Rotational constants A, B, C (GHz): 2.74234, 0.94477, 0.7485
Dipole moment mu (Debye): 1.9496
Isotropic polarizability alpha (Bohr^3): 90.35
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1610.54
Zero-point vibrational energy (Hartree): 0.204728
Internal energy at 0 K (Hartree): -388.310334
Internal energy at 298.15 K (Hartree): -388.299989
Enthalpy at 298.15 K (Hartree): -388.299045
Free energy at 298.15 K (Hartree): -388.346538
Heat capacity at 298.15 K (cal/mol K): 36.919
Atomization energy at 0 K (kcal/mol): -2176.0487273131
Atomization energy at 298.15 K (kcal/mol): -2189.9988798921
Atomization enthalpy at 298.15 K (kcal/mol): -2203.03977193
Atomization free energy at 298.15 K (kcal/mol): -2022.7702414281