Molecule SMILES: C1OC2OC1CC1NC21
Rotational constants A, B, C (GHz): 2.91304, 1.90618, 1.57887
Dipole moment mu (Debye): 2.4848
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 896.4517
Zero-point vibrational energy (Hartree): 0.151889
Internal energy at 0 K (Hartree): -439.067967
Internal energy at 298.15 K (Hartree): -439.061497
Enthalpy at 298.15 K (Hartree): -439.060552
Free energy at 298.15 K (Hartree): -439.098638
Heat capacity at 298.15 K (cal/mol K): 26.751
Atomization energy at 0 K (kcal/mol): -1739.3664692311
Atomization energy at 298.15 K (kcal/mol): -1751.304200447
Atomization enthalpy at 298.15 K (kcal/mol): -1761.379484951
Atomization free energy at 298.15 K (kcal/mol): -1615.479249888