Molecule SMILES: CC1C2OC(C)C12O
Rotational constants A, B, C (GHz): 2.30096, 2.21271, 1.72347
Dipole moment mu (Debye): 2.1624
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 888.7688
Zero-point vibrational energy (Hartree): 0.152126
Internal energy at 0 K (Hartree): -384.894782
Internal energy at 298.15 K (Hartree): -384.886535
Enthalpy at 298.15 K (Hartree): -384.88559
Free energy at 298.15 K (Hartree): -384.926714
Heat capacity at 298.15 K (cal/mol K): 31.465
Atomization energy at 0 K (kcal/mol): -1683.1435453581
Atomization energy at 298.15 K (kcal/mol): -1693.966193081
Atomization enthalpy at 298.15 K (kcal/mol): -1704.042105094
Atomization free energy at 298.15 K (kcal/mol): -1562.797359302