Molecule SMILES: CC1C=CC2OC12C
Rotational constants A, B, C (GHz): 2.69687, 2.49735, 1.67095
Dipole moment mu (Debye): 1.7753
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 851.0804
Zero-point vibrational energy (Hartree): 0.15332
Internal energy at 0 K (Hartree): -347.803273
Internal energy at 298.15 K (Hartree): -347.795644
Enthalpy at 298.15 K (Hartree): -347.7947
Free energy at 298.15 K (Hartree): -347.834633
Heat capacity at 298.15 K (cal/mol K): 29.613
Atomization energy at 0 K (kcal/mol): -1762.39667704
Atomization energy at 298.15 K (kcal/mol): -1773.607752834
Atomization enthalpy at 298.15 K (kcal/mol): -1783.684292356
Atomization free energy at 298.15 K (kcal/mol): -1641.9475795081