Molecule SMILES: CC(C)(C)C1COC1=O
Rotational constants A, B, C (GHz): 2.47567, 1.34515, 1.10296
Dipole moment mu (Debye): 3.916
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1202.3323
Zero-point vibrational energy (Hartree): 0.180794
Internal energy at 0 K (Hartree): -424.264933
Internal energy at 298.15 K (Hartree): -424.255283
Enthalpy at 298.15 K (Hartree): -424.254338
Free energy at 298.15 K (Hartree): -424.299085
Heat capacity at 298.15 K (cal/mol K): 36.236
Atomization energy at 0 K (kcal/mol): -2011.2259583551
Atomization energy at 298.15 K (kcal/mol): -2023.8344966921
Atomization enthalpy at 298.15 K (kcal/mol): -2035.6887692111
Atomization free energy at 298.15 K (kcal/mol): -1869.7747621021