Molecule SMILES: OCC1CC2CC2C=C1
Rotational constants A, B, C (GHz): 3.83264, 1.04999, 0.89087
Dipole moment mu (Debye): 1.3937
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1339.5842
Zero-point vibrational energy (Hartree): 0.184295
Internal energy at 0 K (Hartree): -387.084579
Internal energy at 298.15 K (Hartree): -387.076096
Enthalpy at 298.15 K (Hartree): -387.075152
Free energy at 298.15 K (Hartree): -387.1177
Heat capacity at 298.15 K (cal/mol K): 33.185
Atomization energy at 0 K (kcal/mol): -2034.7280529321
Atomization energy at 298.15 K (kcal/mol): -2048.069521781
Atomization enthalpy at 298.15 K (kcal/mol): -2059.924421809
Atomization free energy at 298.15 K (kcal/mol): -1892.8859185721