Molecule SMILES: CC1=CCCC(O)C1
Rotational constants A, B, C (GHz): 3.14822, 1.65151, 1.14121
Dipole moment mu (Debye): 1.3773
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1077.0706
Zero-point vibrational energy (Hartree): 0.177866
Internal energy at 0 K (Hartree): -349.031259
Internal energy at 298.15 K (Hartree): -349.023038
Enthalpy at 298.15 K (Hartree): -349.022094
Free energy at 298.15 K (Hartree): -349.063427
Heat capacity at 298.15 K (cal/mol K): 31.781
Atomization energy at 0 K (kcal/mol): -1905.117324
Atomization energy at 298.15 K (kcal/mol): -1917.7340199541
Atomization enthalpy at 298.15 K (kcal/mol): -1928.996551486
Atomization free energy at 298.15 K (kcal/mol): -1771.804291968