Molecule SMILES: CC(C)CC1COC1
Rotational constants A, B, C (GHz): 4.41281, 0.97916, 0.95047
Dipole moment mu (Debye): 1.9569
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1344.3989
Zero-point vibrational energy (Hartree): 0.19943
Internal energy at 0 K (Hartree): -350.191111
Internal energy at 298.15 K (Hartree): -350.181717
Enthalpy at 298.15 K (Hartree): -350.180773
Free energy at 298.15 K (Hartree): -350.226244
Heat capacity at 298.15 K (cal/mol K): 33.675
Atomization energy at 0 K (kcal/mol): -2005.083272754
Atomization energy at 298.15 K (kcal/mol): -2018.7410061391
Atomization enthalpy at 298.15 K (kcal/mol): -2031.189529681
Atomization free energy at 298.15 K (kcal/mol): -1860.2598431351