Molecule SMILES: CC1OCOC1C=O
Rotational constants A, B, C (GHz): 2.63557, 2.27933, 1.57505
Dipole moment mu (Debye): 3.1121
Isotropic polarizability alpha (Bohr^3): 60.94
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 852.2291
Zero-point vibrational energy (Hartree): 0.129369
Internal energy at 0 K (Hartree): -420.879908
Internal energy at 298.15 K (Hartree): -420.872004
Enthalpy at 298.15 K (Hartree): -420.871059
Free energy at 298.15 K (Hartree): -420.912798
Heat capacity at 298.15 K (cal/mol K): 27.618
Atomization energy at 0 K (kcal/mol): -1537.4767436431
Atomization energy at 298.15 K (kcal/mol): -1546.7368939561
Atomization enthalpy at 298.15 K (kcal/mol): -1555.626813959
Atomization free energy at 298.15 K (kcal/mol): -1430.846649309