Molecule SMILES: CC(C)C1=CCOC1
Rotational constants A, B, C (GHz): 3.99941, 1.26501, 1.23344
Dipole moment mu (Debye): 1.8727
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1110.5297
Zero-point vibrational energy (Hartree): 0.176626
Internal energy at 0 K (Hartree): -349.014872
Internal energy at 298.15 K (Hartree): -349.006138
Enthalpy at 298.15 K (Hartree): -349.005194
Free energy at 298.15 K (Hartree): -349.048561
Heat capacity at 298.15 K (cal/mol K): 31.696
Atomization energy at 0 K (kcal/mol): -1894.8343340171
Atomization energy at 298.15 K (kcal/mol): -1907.1291178541
Atomization enthalpy at 298.15 K (kcal/mol): -1918.391649386
Atomization free energy at 298.15 K (kcal/mol): -1762.4757431741