Molecule SMILES: CC1=CC2OC2CC=C1
Rotational constants A, B, C (GHz): 2.82426, 1.51674, 1.14313
Dipole moment mu (Debye): 1.7523
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): -0.0256
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 1120.6696
Zero-point vibrational energy (Hartree): 0.160198
Internal energy at 0 K (Hartree): -385.886337
Internal energy at 298.15 K (Hartree): -385.878326
Enthalpy at 298.15 K (Hartree): -385.877382
Free energy at 298.15 K (Hartree): -385.918706
Heat capacity at 298.15 K (cal/mol K): 31.29
Atomization energy at 0 K (kcal/mol): -1910.6720336681
Atomization energy at 298.15 K (kcal/mol): -1922.5325812771
Atomization enthalpy at 298.15 K (kcal/mol): -1933.201489295
Atomization free energy at 298.15 K (kcal/mol): -1781.728974312