Molecule SMILES: CC1NC11CC(C1)=NO
Rotational constants A, B, C (GHz): 4.45248, 0.84743, 0.80429
Dipole moment mu (Debye): 1.4546
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1467.6344
Zero-point vibrational energy (Hartree): 0.157556
Internal energy at 0 K (Hartree): -419.130868
Internal energy at 298.15 K (Hartree): -419.121728
Enthalpy at 298.15 K (Hartree): -419.120784
Free energy at 298.15 K (Hartree): -419.165035
Heat capacity at 298.15 K (cal/mol K): 34.392
Atomization energy at 0 K (kcal/mol): -1766.5664743451
Atomization energy at 298.15 K (kcal/mol): -1777.7173092751
Atomization enthalpy at 298.15 K (kcal/mol): -1788.386217293
Atomization free energy at 298.15 K (kcal/mol): -1638.135462333