Molecule SMILES: CC12C3C1C1=CC2OC31
Rotational constants A, B, C (GHz): 3.25432, 2.00549, 1.82423
Dipole moment mu (Debye): 3.243
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 830.161
Zero-point vibrational energy (Hartree): 0.136237
Internal energy at 0 K (Hartree): -384.564263
Internal energy at 298.15 K (Hartree): -384.557592
Enthalpy at 298.15 K (Hartree): -384.556648
Free energy at 298.15 K (Hartree): -384.594804
Heat capacity at 298.15 K (cal/mol K): 27.667
Atomization energy at 0 K (kcal/mol): -1708.910319916
Atomization energy at 298.15 K (kcal/mol): -1719.8346240971
Atomization enthalpy at 298.15 K (kcal/mol): -1729.317540105
Atomization free energy at 298.15 K (kcal/mol): -1592.1911358801