Molecule SMILES: C1CC(C1)NC(=N)C=O
Rotational constants A, B, C (GHz): 5.11676, 0.73131, 0.69932
Dipole moment mu (Debye): 3.7378
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 1630.8027
Zero-point vibrational energy (Hartree): 0.158997
Internal energy at 0 K (Hartree): -419.207948
Internal energy at 298.15 K (Hartree): -419.198662
Enthalpy at 298.15 K (Hartree): -419.197718
Free energy at 298.15 K (Hartree): -419.243795
Heat capacity at 298.15 K (cal/mol K): 33.311
Atomization energy at 0 K (kcal/mol): -1814.934868065
Atomization energy at 298.15 K (kcal/mol): -1825.994086681
Atomization enthalpy at 298.15 K (kcal/mol): -1836.662994699
Atomization free energy at 298.15 K (kcal/mol): -1687.558071173