Molecule SMILES: CC1OC(=N)C2NC12C
Rotational constants A, B, C (GHz): 2.50967, 1.602, 1.18685
Dipole moment mu (Debye): 3.9711
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1102.8359
Zero-point vibrational energy (Hartree): 0.159793
Internal energy at 0 K (Hartree): -419.212639
Internal energy at 298.15 K (Hartree): -419.204144
Enthalpy at 298.15 K (Hartree): -419.2032
Free energy at 298.15 K (Hartree): -419.245373
Heat capacity at 298.15 K (cal/mol K): 32.747
Atomization energy at 0 K (kcal/mol): -1817.8785127841
Atomization energy at 298.15 K (kcal/mol): -1829.434091019
Atomization enthalpy at 298.15 K (kcal/mol): -1840.102999037
Atomization free energy at 298.15 K (kcal/mol): -1688.548280375