Molecule SMILES: CCCC1C2OC2C1C
Rotational constants A, B, C (GHz): 2.99908, 0.97917, 0.85833
Dipole moment mu (Debye): 1.7548
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1475.5674
Zero-point vibrational energy (Hartree): 0.204547
Internal energy at 0 K (Hartree): -388.260553
Internal energy at 298.15 K (Hartree): -388.250805
Enthalpy at 298.15 K (Hartree): -388.249861
Free energy at 298.15 K (Hartree): -388.295526
Heat capacity at 298.15 K (cal/mol K): 36.42
Atomization energy at 0 K (kcal/mol): -2144.8107017841
Atomization energy at 298.15 K (kcal/mol): -2159.1354772361
Atomization enthalpy at 298.15 K (kcal/mol): -2172.176369274
Atomization free energy at 298.15 K (kcal/mol): -1990.7597523201