Molecule SMILES: C1CC=C(C1)CCCO
Rotational constants A, B, C (GHz): 4.55768, 0.62498, 0.59223
Dipole moment mu (Debye): 1.3784
Isotropic polarizability alpha (Bohr^3): 89.45
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1947.6693
Zero-point vibrational energy (Hartree): 0.206055
Internal energy at 0 K (Hartree): -388.306575
Internal energy at 298.15 K (Hartree): -388.296529
Enthalpy at 298.15 K (Hartree): -388.295584
Free energy at 298.15 K (Hartree): -388.342869
Heat capacity at 298.15 K (cal/mol K): 36.269
Atomization energy at 0 K (kcal/mol): -2173.6899209821
Atomization energy at 298.15 K (kcal/mol): -2187.8276987521
Atomization enthalpy at 298.15 K (kcal/mol): -2200.867963281
Atomization free energy at 298.15 K (kcal/mol): -2020.467910907