Molecule SMILES: CC1=CC2OC2(C)C1
Rotational constants A, B, C (GHz): 4.35773, 1.61253, 1.35079
Dipole moment mu (Debye): 1.9818
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 970.1667
Zero-point vibrational energy (Hartree): 0.152876
Internal energy at 0 K (Hartree): -347.81022
Internal energy at 298.15 K (Hartree): -347.802442
Enthalpy at 298.15 K (Hartree): -347.801497
Free energy at 298.15 K (Hartree): -347.841811
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1766.7559820631
Atomization energy at 298.15 K (kcal/mol): -1777.873559016
Atomization enthalpy at 298.15 K (kcal/mol): -1787.949471029
Atomization free energy at 298.15 K (kcal/mol): -1646.4518391101