Molecule SMILES: CC1C=CC2OCC12O
Rotational constants A, B, C (GHz): 2.21165, 1.80972, 1.39881
Dipole moment mu (Debye): 0.7527
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1018.941
Zero-point vibrational energy (Hartree): 0.159287
Internal energy at 0 K (Hartree): -423.014379
Internal energy at 298.15 K (Hartree): -423.006168
Enthalpy at 298.15 K (Hartree): -423.005224
Free energy at 298.15 K (Hartree): -423.046937
Heat capacity at 298.15 K (cal/mol K): 32.115
Atomization energy at 0 K (kcal/mol): -1854.3436882831
Atomization energy at 298.15 K (kcal/mol): -1866.0781065831
Atomization enthalpy at 298.15 K (kcal/mol): -1876.747014601
Atomization free energy at 298.15 K (kcal/mol): -1725.2632044561