Molecule SMILES: C1C2C3COC(CN12)O3
Rotational constants A, B, C (GHz): 2.73226, 1.99659, 1.73997
Dipole moment mu (Debye): 1.3893
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 867.6585
Zero-point vibrational energy (Hartree): 0.151469
Internal energy at 0 K (Hartree): -439.05607
Internal energy at 298.15 K (Hartree): -439.049667
Enthalpy at 298.15 K (Hartree): -439.048723
Free energy at 298.15 K (Hartree): -439.086558
Heat capacity at 298.15 K (cal/mol K): 26.729
Atomization energy at 0 K (kcal/mol): -1731.9009946581
Atomization energy at 298.15 K (kcal/mol): -1743.880768977
Atomization enthalpy at 298.15 K (kcal/mol): -1753.95668099
Atomization free energy at 298.15 K (kcal/mol): -1607.8989411681