Molecule SMILES: C1C2OCC3CC12C=C3
Rotational constants A, B, C (GHz): 2.53413, 2.22495, 1.59255
Dipole moment mu (Debye): 1.1366
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 899.2946
Zero-point vibrational energy (Hartree): 0.162584
Internal energy at 0 K (Hartree): -385.851673
Internal energy at 298.15 K (Hartree): -385.845156
Enthalpy at 298.15 K (Hartree): -385.844212
Free energy at 298.15 K (Hartree): -385.881979
Heat capacity at 298.15 K (cal/mol K): 28.36
Atomization energy at 0 K (kcal/mol): -1888.9200616921
Atomization energy at 298.15 K (kcal/mol): -1901.718107747
Atomization enthalpy at 298.15 K (kcal/mol): -1912.387015765
Atomization free energy at 298.15 K (kcal/mol): -1758.682451269