Molecule SMILES: CC1=NCCNC(=O)O1
Rotational constants A, B, C (GHz): 2.21677, 1.76549, 1.04593
Dipole moment mu (Debye): 3.3665
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1127.1206
Zero-point vibrational energy (Hartree): 0.136685
Internal energy at 0 K (Hartree): -455.198455
Internal energy at 298.15 K (Hartree): -455.189954
Enthalpy at 298.15 K (Hartree): -455.18901
Free energy at 298.15 K (Hartree): -455.232158
Heat capacity at 298.15 K (cal/mol K): 31.075
Atomization energy at 0 K (kcal/mol): -1672.6446922791
Atomization energy at 298.15 K (kcal/mol): -1682.418772463
Atomization enthalpy at 298.15 K (kcal/mol): -1691.901688471
Atomization free energy at 298.15 K (kcal/mol): -1557.037454191