Molecule SMILES: NC(=O)C1(N)COC1=N
Rotational constants A, B, C (GHz): 2.40289, 1.51782, 1.27627
Dipole moment mu (Debye): 1.4085
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1035.6258
Zero-point vibrational energy (Hartree): 0.124941
Internal energy at 0 K (Hartree): -471.225705
Internal energy at 298.15 K (Hartree): -471.21685
Enthalpy at 298.15 K (Hartree): -471.215906
Free energy at 298.15 K (Hartree): -471.259679
Heat capacity at 298.15 K (cal/mol K): 32.4
Atomization energy at 0 K (kcal/mol): -1541.140141185
Atomization energy at 298.15 K (kcal/mol): -1549.8029029301
Atomization enthalpy at 298.15 K (kcal/mol): -1558.6928229331
Atomization free energy at 298.15 K (kcal/mol): -1432.080332003