Molecule SMILES: CCC(C)C1=CCOC1
Rotational constants A, B, C (GHz): 3.42327, 0.85007, 0.83678
Dipole moment mu (Debye): 1.8874
Isotropic polarizability alpha (Bohr^3): 88.81
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1551.1762
Zero-point vibrational energy (Hartree): 0.205138
Internal energy at 0 K (Hartree): -388.301945
Internal energy at 298.15 K (Hartree): -388.291859
Enthalpy at 298.15 K (Hartree): -388.290915
Free energy at 298.15 K (Hartree): -388.337674
Heat capacity at 298.15 K (cal/mol K): 36.582
Atomization energy at 0 K (kcal/mol): -2170.7845543121
Atomization energy at 298.15 K (kcal/mol): -2184.8972317221
Atomization enthalpy at 298.15 K (kcal/mol): -2197.93812376
Atomization free energy at 298.15 K (kcal/mol): -2017.2080016521