Molecule SMILES: CC12CCN1C(=N)C2O
Rotational constants A, B, C (GHz): 2.21908, 1.75475, 1.34417
Dipole moment mu (Debye): 4.0568
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1044.6841
Zero-point vibrational energy (Hartree): 0.159173
Internal energy at 0 K (Hartree): -419.171631
Internal energy at 298.15 K (Hartree): -419.163003
Enthalpy at 298.15 K (Hartree): -419.162059
Free energy at 298.15 K (Hartree): -419.204504
Heat capacity at 298.15 K (cal/mol K): 33.131
Atomization energy at 0 K (kcal/mol): -1792.145623712
Atomization energy at 298.15 K (kcal/mol): -1803.6177432501
Atomization enthalpy at 298.15 K (kcal/mol): -1814.286651268
Atomization free energy at 298.15 K (kcal/mol): -1662.902615054