Molecule SMILES: CC12COC(C1)CCO2
Rotational constants A, B, C (GHz): 2.53628, 1.79855, 1.48167
Dipole moment mu (Debye): 0.8362
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1000.4582
Zero-point vibrational energy (Hartree): 0.184936
Internal energy at 0 K (Hartree): -424.245518
Internal energy at 298.15 K (Hartree): -424.237867
Enthalpy at 298.15 K (Hartree): -424.236923
Free energy at 298.15 K (Hartree): -424.276979
Heat capacity at 298.15 K (cal/mol K): 31.609
Atomization energy at 0 K (kcal/mol): -1999.0428711201
Atomization energy at 298.15 K (kcal/mol): -2012.905799948
Atomization enthalpy at 298.15 K (kcal/mol): -2024.760699976
Atomization free energy at 298.15 K (kcal/mol): -1855.903048148