Molecule SMILES: O=C1OC2C3NC2C13
Rotational constants A, B, C (GHz): 5.64866, 1.95713, 1.73667
Dipole moment mu (Debye): 3.1565
Isotropic polarizability alpha (Bohr^3): 56.87
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 723.2172
Zero-point vibrational energy (Hartree): 0.098087
Internal energy at 0 K (Hartree): -398.5604
Internal energy at 298.15 K (Hartree): -398.555136
Enthalpy at 298.15 K (Hartree): -398.554191
Free energy at 298.15 K (Hartree): -398.589709
Heat capacity at 298.15 K (cal/mol K): 21.157
Atomization energy at 0 K (kcal/mol): -1325.3968994041
Atomization energy at 298.15 K (kcal/mol): -1333.648015245
Atomization enthalpy at 298.15 K (kcal/mol): -1340.758947233
Atomization free energy at 298.15 K (kcal/mol): -1236.524054752