Molecule SMILES: O=C1C2OC1C1NC21
Rotational constants A, B, C (GHz): 3.65087, 2.48934, 2.08507
Dipole moment mu (Debye): 4.1059
Isotropic polarizability alpha (Bohr^3): 56.64
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 673.7487
Zero-point vibrational energy (Hartree): 0.096761
Internal energy at 0 K (Hartree): -398.533544
Internal energy at 298.15 K (Hartree): -398.527978
Enthalpy at 298.15 K (Hartree): -398.527034
Free energy at 298.15 K (Hartree): -398.563026
Heat capacity at 298.15 K (cal/mol K): 22.424
Atomization energy at 0 K (kcal/mol): -1308.5445177001
Atomization energy at 298.15 K (kcal/mol): -1316.6061258231
Atomization enthalpy at 298.15 K (kcal/mol): -1323.71768532
Atomization free energy at 298.15 K (kcal/mol): -1219.780232105