Molecule SMILES: C1C2OC3CCC=CC123
Rotational constants A, B, C (GHz): 3.11906, 1.68744, 1.22191
Dipole moment mu (Debye): 1.5185
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1031.4149
Zero-point vibrational energy (Hartree): 0.161542
Internal energy at 0 K (Hartree): -385.866324
Internal energy at 298.15 K (Hartree): -385.859289
Enthalpy at 298.15 K (Hartree): -385.858345
Free energy at 298.15 K (Hartree): -385.897446
Heat capacity at 298.15 K (cal/mol K): 29.182
Atomization energy at 0 K (kcal/mol): -1898.1136960511
Atomization energy at 298.15 K (kcal/mol): -1910.586692444
Atomization enthalpy at 298.15 K (kcal/mol): -1921.255600462
Atomization free energy at 298.15 K (kcal/mol): -1768.388132972