Molecule SMILES: CC(C)(C)C1=CCOC1
Rotational constants A, B, C (GHz): 2.90852, 1.11638, 0.99362
Dipole moment mu (Debye): 1.8509
Isotropic polarizability alpha (Bohr^3): 87.87
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1337.5805
Zero-point vibrational energy (Hartree): 0.204352
Internal energy at 0 K (Hartree): -388.303333
Internal energy at 298.15 K (Hartree): -388.293311
Enthalpy at 298.15 K (Hartree): -388.292366
Free energy at 298.15 K (Hartree): -388.338517
Heat capacity at 298.15 K (cal/mol K): 37.539
Atomization energy at 0 K (kcal/mol): -2171.6555368041
Atomization energy at 298.15 K (kcal/mol): -2185.8083747901
Atomization enthalpy at 298.15 K (kcal/mol): -2198.848639319
Atomization free energy at 298.15 K (kcal/mol): -2017.7369917391