Molecule SMILES: C1CC2OC2C=CC=C1
Rotational constants A, B, C (GHz): 2.22015, 1.95348, 1.30168
Dipole moment mu (Debye): 1.6489
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1029.379
Zero-point vibrational energy (Hartree): 0.161428
Internal energy at 0 K (Hartree): -385.875294
Internal energy at 298.15 K (Hartree): -385.867813
Enthalpy at 298.15 K (Hartree): -385.866869
Free energy at 298.15 K (Hartree): -385.906877
Heat capacity at 298.15 K (cal/mol K): 30.126
Atomization energy at 0 K (kcal/mol): -1903.742451781
Atomization energy at 298.15 K (kcal/mol): -1915.93557916
Atomization enthalpy at 298.15 K (kcal/mol): -1926.604487178
Atomization free energy at 298.15 K (kcal/mol): -1774.306170351