Molecule SMILES: CC1CN2CC(O)C2=N1
Rotational constants A, B, C (GHz): 3.34636, 1.24262, 1.02927
Dipole moment mu (Debye): 2.4643
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1203.4813
Zero-point vibrational energy (Hartree): 0.160522
Internal energy at 0 K (Hartree): -419.190873
Internal energy at 298.15 K (Hartree): -419.182559
Enthalpy at 298.15 K (Hartree): -419.181614
Free energy at 298.15 K (Hartree): -419.223757
Heat capacity at 298.15 K (cal/mol K): 31.716
Atomization energy at 0 K (kcal/mol): -1804.2201518901
Atomization energy at 298.15 K (kcal/mol): -1815.8893092541
Atomization enthalpy at 298.15 K (kcal/mol): -1826.557589763
Atomization free energy at 298.15 K (kcal/mol): -1674.984045831