Molecule SMILES: COCCc1cocn1
Rotational constants A, B, C (GHz): 5.84661, 0.68505, 0.65096
Dipole moment mu (Debye): 1.3189
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1708.5441
Zero-point vibrational energy (Hartree): 0.147863
Internal energy at 0 K (Hartree): -439.104946
Internal energy at 298.15 K (Hartree): -439.096081
Enthalpy at 298.15 K (Hartree): -439.095136
Free energy at 298.15 K (Hartree): -439.140033
Heat capacity at 298.15 K (cal/mol K): 30.863
Atomization energy at 0 K (kcal/mol): -1762.5711245421
Atomization energy at 298.15 K (kcal/mol): -1773.0059717031
Atomization enthalpy at 298.15 K (kcal/mol): -1783.0812562071
Atomization free energy at 298.15 K (kcal/mol): -1641.4549849431