Molecule SMILES: CC1=NCCNC(=O)N1
Rotational constants A, B, C (GHz): 2.26827, 1.63819, 0.99507
Dipole moment mu (Debye): 1.7482
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1177.1707
Zero-point vibrational energy (Hartree): 0.150162
Internal energy at 0 K (Hartree): -435.328104
Internal energy at 298.15 K (Hartree): -435.319548
Enthalpy at 298.15 K (Hartree): -435.318604
Free energy at 298.15 K (Hartree): -435.361715
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -1741.729668125
Atomization energy at 298.15 K (kcal/mol): -1752.357788058
Atomization enthalpy at 298.15 K (kcal/mol): -1762.433700071
Atomization free energy at 298.15 K (kcal/mol): -1619.327135076