Molecule SMILES: OCC1(CO)OCC1O
Rotational constants A, B, C (GHz): 2.18889, 1.2647, 1.20901
Dipole moment mu (Debye): 1.1769
Isotropic polarizability alpha (Bohr^3): 66.55
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1165.4812
Zero-point vibrational energy (Hartree): 0.157789
Internal energy at 0 K (Hartree): -497.261756
Internal energy at 298.15 K (Hartree): -497.252096
Enthalpy at 298.15 K (Hartree): -497.251152
Free energy at 298.15 K (Hartree): -497.296737
Heat capacity at 298.15 K (cal/mol K): 35.304
Atomization energy at 0 K (kcal/mol): -1736.2232766501
Atomization energy at 298.15 K (kcal/mol): -1747.047179391
Atomization enthalpy at 298.15 K (kcal/mol): -1757.7160874091
Atomization free energy at 298.15 K (kcal/mol): -1608.1511997861