Molecule SMILES: C1COc2n1c(=O)on2
Rotational constants A, B, C (GHz): 3.42549, 1.68102, 1.14639
Dipole moment mu (Debye): 6.4656
Isotropic polarizability alpha (Bohr^3): 59.1
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 964.2953
Zero-point vibrational energy (Hartree): 0.091613
Internal energy at 0 K (Hartree): -489.894097
Internal energy at 298.15 K (Hartree): -489.887396
Enthalpy at 298.15 K (Hartree): -489.886452
Free energy at 298.15 K (Hartree): -489.925744
Heat capacity at 298.15 K (cal/mol K): 24.32
Atomization energy at 0 K (kcal/mol): -1345.666695122
Atomization energy at 298.15 K (kcal/mol): -1353.0154530211
Atomization enthalpy at 298.15 K (kcal/mol): -1360.1263850091
Atomization free energy at 298.15 K (kcal/mol): -1255.2551984021