Molecule SMILES: C1CC(C1)C(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.40718, 1.05311, 0.89295
Dipole moment mu (Debye): 1.7602
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1340.5167
Zero-point vibrational energy (Hartree): 0.159681
Internal energy at 0 K (Hartree): -419.225299
Internal energy at 298.15 K (Hartree): -419.216107
Enthalpy at 298.15 K (Hartree): -419.215163
Free energy at 298.15 K (Hartree): -419.260204
Heat capacity at 298.15 K (cal/mol K): 33.861
Atomization energy at 0 K (kcal/mol): -1825.822776724
Atomization energy at 298.15 K (kcal/mol): -1836.940981186
Atomization enthalpy at 298.15 K (kcal/mol): -1847.609889204
Atomization free energy at 298.15 K (kcal/mol): -1697.854866354