Molecule SMILES: OC1C2C1C1OC2C1=O
Rotational constants A, B, C (GHz): 3.2584, 1.44631, 1.25504
Dipole moment mu (Debye): 2.609
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 989.655
Zero-point vibrational energy (Hartree): 0.112458
Internal energy at 0 K (Hartree): -457.707527
Internal energy at 298.15 K (Hartree): -457.700539
Enthalpy at 298.15 K (Hartree): -457.699595
Free energy at 298.15 K (Hartree): -457.738778
Heat capacity at 298.15 K (cal/mol K): 27.759
Atomization energy at 0 K (kcal/mol): -1525.8006836801
Atomization energy at 298.15 K (kcal/mol): -1534.7477070021
Atomization enthalpy at 298.15 K (kcal/mol): -1543.044631
Atomization free energy at 298.15 K (kcal/mol): -1422.3859454621