Molecule SMILES: CC1(CC=O)OC1CO
Rotational constants A, B, C (GHz): 4.62215, 0.7491, 0.70791
Dipole moment mu (Debye): 1.5469
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1587.9544
Zero-point vibrational energy (Hartree): 0.15533
Internal energy at 0 K (Hartree): -460.148485
Internal energy at 298.15 K (Hartree): -460.1382
Enthalpy at 298.15 K (Hartree): -460.137256
Free energy at 298.15 K (Hartree): -460.185066
Heat capacity at 298.15 K (cal/mol K): 35.835
Atomization energy at 0 K (kcal/mol): -1801.8205574741
Atomization energy at 298.15 K (kcal/mol): -1812.252894599
Atomization enthalpy at 298.15 K (kcal/mol): -1822.921802617
Atomization free energy at 298.15 K (kcal/mol): -1675.0085186821