Molecule SMILES: CC1=CC(OC1)C1CO1
Rotational constants A, B, C (GHz): 3.55871, 1.11854, 1.05992
Dipole moment mu (Debye): 1.4537
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1230.5254
Zero-point vibrational energy (Hartree): 0.158589
Internal energy at 0 K (Hartree): -423.00888
Internal energy at 298.15 K (Hartree): -423.000272
Enthalpy at 298.15 K (Hartree): -422.999328
Free energy at 298.15 K (Hartree): -423.042581
Heat capacity at 298.15 K (cal/mol K): 31.721
Atomization energy at 0 K (kcal/mol): -1850.893016292
Atomization energy at 298.15 K (kcal/mol): -1862.378313519
Atomization enthalpy at 298.15 K (kcal/mol): -1873.047221537
Atomization free energy at 298.15 K (kcal/mol): -1722.529775252