Molecule SMILES: O=C1NC(=O)C2CC1N2
Rotational constants A, B, C (GHz): 2.61577, 1.84216, 1.29019
Dipole moment mu (Debye): 3.4133
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 949.4477
Zero-point vibrational energy (Hartree): 0.116027
Internal energy at 0 K (Hartree): -453.985698
Internal energy at 298.15 K (Hartree): -453.979002
Enthalpy at 298.15 K (Hartree): -453.978058
Free energy at 298.15 K (Hartree): -454.016864
Heat capacity at 298.15 K (cal/mol K): 26.394
Atomization energy at 0 K (kcal/mol): -1539.4803798801
Atomization energy at 298.15 K (kcal/mol): -1548.610008321
Atomization enthalpy at 298.15 K (kcal/mol): -1556.906932319
Atomization free energy at 298.15 K (kcal/mol): -1435.652113231