Molecule SMILES: CCC1=CCC(C)OC1
Rotational constants A, B, C (GHz): 3.77755, 0.93322, 0.82229
Dipole moment mu (Debye): 1.1412
Isotropic polarizability alpha (Bohr^3): 89.24
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1517.8427
Zero-point vibrational energy (Hartree): 0.205705
Internal energy at 0 K (Hartree): -388.313216
Internal energy at 298.15 K (Hartree): -388.303576
Enthalpy at 298.15 K (Hartree): -388.302632
Free energy at 298.15 K (Hartree): -388.347797
Heat capacity at 298.15 K (cal/mol K): 36.399
Atomization energy at 0 K (kcal/mol): -2177.8572082511
Atomization energy at 298.15 K (kcal/mol): -2192.2497546751
Atomization enthalpy at 298.15 K (kcal/mol): -2205.290646713
Atomization free energy at 298.15 K (kcal/mol): -2023.5602752591