Molecule SMILES: c1nc2c(o1)OCOC2
Rotational constants A, B, C (GHz): 3.70106, 1.66257, 1.18427
Dipole moment mu (Debye): 1.2701
Isotropic polarizability alpha (Bohr^3): 62.38
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 954.4316
Zero-point vibrational energy (Hartree): 0.104187
Internal energy at 0 K (Hartree): -473.840351
Internal energy at 298.15 K (Hartree): -473.834033
Enthalpy at 298.15 K (Hartree): -473.833089
Free energy at 298.15 K (Hartree): -473.87119
Heat capacity at 298.15 K (cal/mol K): 24.387
Atomization energy at 0 K (kcal/mol): -1460.5447677521
Atomization energy at 298.15 K (kcal/mol): -1469.023041851
Atomization enthalpy at 298.15 K (kcal/mol): -1476.726969844
Atomization free energy at 298.15 K (kcal/mol): -1363.248869793