Molecule SMILES: CCC1CC(O)CC=C1
Rotational constants A, B, C (GHz): 3.11804, 0.98847, 0.79289
Dipole moment mu (Debye): 1.1914
Isotropic polarizability alpha (Bohr^3): 88.18
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1509.0879
Zero-point vibrational energy (Hartree): 0.206414
Internal energy at 0 K (Hartree): -388.313202
Internal energy at 298.15 K (Hartree): -388.303681
Enthalpy at 298.15 K (Hartree): -388.302737
Free energy at 298.15 K (Hartree): -388.347474
Heat capacity at 298.15 K (cal/mol K): 36.539
Atomization energy at 0 K (kcal/mol): -2177.848423125
Atomization energy at 298.15 K (kcal/mol): -2192.3156431201
Atomization enthalpy at 298.15 K (kcal/mol): -2205.356535158
Atomization free energy at 298.15 K (kcal/mol): -2023.357589852