Molecule SMILES: CC1CC(CCO)C=C1
Rotational constants A, B, C (GHz): 4.51709, 0.70376, 0.65448
Dipole moment mu (Debye): 1.3605
Isotropic polarizability alpha (Bohr^3): 88.61
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1785.4387
Zero-point vibrational energy (Hartree): 0.205653
Internal energy at 0 K (Hartree): -388.302878
Internal energy at 298.15 K (Hartree): -388.292946
Enthalpy at 298.15 K (Hartree): -388.292002
Free energy at 298.15 K (Hartree): -388.338256
Heat capacity at 298.15 K (cal/mol K): 36.834
Atomization energy at 0 K (kcal/mol): -2171.3700202091
Atomization energy at 298.15 K (kcal/mol): -2185.5793340051
Atomization enthalpy at 298.15 K (kcal/mol): -2198.620226043
Atomization free energy at 298.15 K (kcal/mol): -2017.5732118901