Molecule SMILES: CC1(O)CCOC1CO
Rotational constants A, B, C (GHz): 2.2994, 1.39656, 1.08691
Dipole moment mu (Debye): 3.8286
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1199.8374
Zero-point vibrational energy (Hartree): 0.181821
Internal energy at 0 K (Hartree): -461.36477
Internal energy at 298.15 K (Hartree): -461.355324
Enthalpy at 298.15 K (Hartree): -461.354379
Free energy at 298.15 K (Hartree): -461.398719
Heat capacity at 298.15 K (cal/mol K): 36.169
Atomization energy at 0 K (kcal/mol): -1937.1987216251
Atomization energy at 298.15 K (kcal/mol): -1949.934644289
Atomization enthalpy at 298.15 K (kcal/mol): -1961.788916808
Atomization free energy at 298.15 K (kcal/mol): -1795.3641173731