Molecule SMILES: CC12C=CC3OC1C23C
Rotational constants A, B, C (GHz): 2.31928, 1.94389, 1.55618
Dipole moment mu (Debye): 1.7933
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 972.3673
Zero-point vibrational energy (Hartree): 0.158716
Internal energy at 0 K (Hartree): -385.854624
Internal energy at 298.15 K (Hartree): -385.846648
Enthalpy at 298.15 K (Hartree): -385.845704
Free energy at 298.15 K (Hartree): -385.886453
Heat capacity at 298.15 K (cal/mol K): 31.879
Atomization energy at 0 K (kcal/mol): -1890.7718407511
Atomization energy at 298.15 K (kcal/mol): -1902.6543511751
Atomization enthalpy at 298.15 K (kcal/mol): -1913.323259193
Atomization free energy at 298.15 K (kcal/mol): -1761.4899265351