Molecule SMILES: CC1N2CC(C2)OC1=N
Rotational constants A, B, C (GHz): 2.53392, 1.87915, 1.3381
Dipole moment mu (Debye): 2.6187
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1000.4635
Zero-point vibrational energy (Hartree): 0.16145
Internal energy at 0 K (Hartree): -419.186459
Internal energy at 298.15 K (Hartree): -419.178925
Enthalpy at 298.15 K (Hartree): -419.17798
Free energy at 298.15 K (Hartree): -419.218286
Heat capacity at 298.15 K (cal/mol K): 30.297
Atomization energy at 0 K (kcal/mol): -1801.4503271641
Atomization energy at 298.15 K (kcal/mol): -1813.6089415481
Atomization enthalpy at 298.15 K (kcal/mol): -1824.277222057
Atomization free energy at 298.15 K (kcal/mol): -1671.550944092