Molecule SMILES: CCCC1=CCCC1O
Rotational constants A, B, C (GHz): 2.98928, 0.95138, 0.78515
Dipole moment mu (Debye): 1.3231
Isotropic polarizability alpha (Bohr^3): 89.12
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1561.6556
Zero-point vibrational energy (Hartree): 0.205683
Internal energy at 0 K (Hartree): -388.312682
Internal energy at 298.15 K (Hartree): -388.30267
Enthalpy at 298.15 K (Hartree): -388.301726
Free energy at 298.15 K (Hartree): -388.348194
Heat capacity at 298.15 K (cal/mol K): 37.022
Atomization energy at 0 K (kcal/mol): -2177.5221184451
Atomization energy at 298.15 K (kcal/mol): -2191.6812315211
Atomization enthalpy at 298.15 K (kcal/mol): -2204.722123559
Atomization free energy at 298.15 K (kcal/mol): -2023.8093963321