Molecule SMILES: OC1CC2(NC12)C1CN1
Rotational constants A, B, C (GHz): 4.31641, 1.02972, 0.95757
Dipole moment mu (Debye): 1.7234
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1260.6738
Zero-point vibrational energy (Hartree): 0.160708
Internal energy at 0 K (Hartree): -419.127723
Internal energy at 298.15 K (Hartree): -419.1196
Enthalpy at 298.15 K (Hartree): -419.118656
Free energy at 298.15 K (Hartree): -419.160782
Heat capacity at 298.15 K (cal/mol K): 31.575
Atomization energy at 0 K (kcal/mol): -1764.59295854
Atomization energy at 298.15 K (kcal/mol): -1776.381970123
Atomization enthalpy at 298.15 K (kcal/mol): -1787.050878141
Atomization free energy at 298.15 K (kcal/mol): -1635.466666556