Molecule SMILES: CC12OC(C3CC13)C2O
Rotational constants A, B, C (GHz): 2.26458, 1.95701, 1.54393
Dipole moment mu (Debye): 1.755
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 964.0405
Zero-point vibrational energy (Hartree): 0.159397
Internal energy at 0 K (Hartree): -422.983953
Internal energy at 298.15 K (Hartree): -422.97613
Enthalpy at 298.15 K (Hartree): -422.975186
Free energy at 298.15 K (Hartree): -423.015651
Heat capacity at 298.15 K (cal/mol K): 31.699
Atomization energy at 0 K (kcal/mol): -1835.2510994491
Atomization energy at 298.15 K (kcal/mol): -1847.228991241
Atomization enthalpy at 298.15 K (kcal/mol): -1857.897899259
Atomization free energy at 298.15 K (kcal/mol): -1705.630957882