Molecule SMILES: CC1CC(=O)NC(N)=N1
Rotational constants A, B, C (GHz): 1.92052, 1.76171, 0.95199
Dipole moment mu (Debye): 2.6308
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1214.6587
Zero-point vibrational energy (Hartree): 0.149482
Internal energy at 0 K (Hartree): -435.337244
Internal energy at 298.15 K (Hartree): -435.328753
Enthalpy at 298.15 K (Hartree): -435.327809
Free energy at 298.15 K (Hartree): -435.370178
Heat capacity at 298.15 K (cal/mol K): 32.732
Atomization energy at 0 K (kcal/mol): -1747.465100385
Atomization energy at 298.15 K (kcal/mol): -1758.134008403
Atomization enthalpy at 298.15 K (kcal/mol): -1768.2099204161
Atomization free energy at 298.15 K (kcal/mol): -1624.6377437431