Molecule SMILES: CCC12COC1(C)CO2
Rotational constants A, B, C (GHz): 2.58024, 1.31302, 1.2912
Dipole moment mu (Debye): 1.6315
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1160.9475
Zero-point vibrational energy (Hartree): 0.180755
Internal energy at 0 K (Hartree): -424.19929
Internal energy at 298.15 K (Hartree): -424.189976
Enthalpy at 298.15 K (Hartree): -424.189032
Free energy at 298.15 K (Hartree): -424.233255
Heat capacity at 298.15 K (cal/mol K): 34.855
Atomization energy at 0 K (kcal/mol): -1970.0343850681
Atomization energy at 298.15 K (kcal/mol): -1982.853766429
Atomization enthalpy at 298.15 K (kcal/mol): -1994.708666457
Atomization free energy at 298.15 K (kcal/mol): -1828.465844632