Molecule SMILES: CC1=CCC=CC2OC12
Rotational constants A, B, C (GHz): 2.46263, 1.68974, 1.24094
Dipole moment mu (Debye): 1.6235
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1077.2428
Zero-point vibrational energy (Hartree): 0.160297
Internal energy at 0 K (Hartree): -385.881275
Internal energy at 298.15 K (Hartree): -385.873373
Enthalpy at 298.15 K (Hartree): -385.872429
Free energy at 298.15 K (Hartree): -385.913255
Heat capacity at 298.15 K (cal/mol K): 31.391
Atomization energy at 0 K (kcal/mol): -1907.4955831101
Atomization energy at 298.15 K (kcal/mol): -1919.4245292001
Atomization enthalpy at 298.15 K (kcal/mol): -1930.093437218
Atomization free energy at 298.15 K (kcal/mol): -1778.3084227531