Molecule SMILES: CC1C2COC1C(O)C2
Rotational constants A, B, C (GHz): 2.50151, 1.56173, 1.38663
Dipole moment mu (Debye): 2.1159
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1060.1963
Zero-point vibrational energy (Hartree): 0.184501
Internal energy at 0 K (Hartree): -424.238408
Internal energy at 298.15 K (Hartree): -424.230256
Enthalpy at 298.15 K (Hartree): -424.229311
Free energy at 298.15 K (Hartree): -424.270625
Heat capacity at 298.15 K (cal/mol K): 32.584
Atomization energy at 0 K (kcal/mol): -1994.5812821301
Atomization energy at 298.15 K (kcal/mol): -2008.129828949
Atomization enthalpy at 298.15 K (kcal/mol): -2019.984101468
Atomization free energy at 298.15 K (kcal/mol): -1851.915855962