Molecule SMILES: N=C1OC(=O)C2CC1N2
Rotational constants A, B, C (GHz): 2.60085, 1.90838, 1.3187
Dipole moment mu (Debye): 3.8178
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 940.6946
Zero-point vibrational energy (Hartree): 0.115333
Internal energy at 0 K (Hartree): -453.957085
Internal energy at 298.15 K (Hartree): -453.950355
Enthalpy at 298.15 K (Hartree): -453.94941
Free energy at 298.15 K (Hartree): -453.988311
Heat capacity at 298.15 K (cal/mol K): 26.395
Atomization energy at 0 K (kcal/mol): -1521.5254648631
Atomization energy at 298.15 K (kcal/mol): -1530.633757998
Atomization enthalpy at 298.15 K (kcal/mol): -1538.930054487
Atomization free energy at 298.15 K (kcal/mol): -1417.734848754