Molecule SMILES: CCC1(CO)OC2CC12
Rotational constants A, B, C (GHz): 2.12854, 1.59855, 1.11418
Dipole moment mu (Debye): 2.3454
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1176.1059
Zero-point vibrational energy (Hartree): 0.181618
Internal energy at 0 K (Hartree): -424.183885
Internal energy at 298.15 K (Hartree): -424.174779
Enthalpy at 298.15 K (Hartree): -424.173835
Free energy at 298.15 K (Hartree): -424.217604
Heat capacity at 298.15 K (cal/mol K): 35.065
Atomization energy at 0 K (kcal/mol): -1960.367608923
Atomization energy at 298.15 K (kcal/mol): -1973.3175121561
Atomization enthalpy at 298.15 K (kcal/mol): -1985.1724121841
Atomization free energy at 298.15 K (kcal/mol): -1818.644701273