Molecule SMILES: OC1CC11C2C3CC2N13
Rotational constants A, B, C (GHz): 4.35423, 1.24629, 1.13939
Dipole moment mu (Debye): 2.5175
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1101.1504
Zero-point vibrational energy (Hartree): 0.14686
Internal energy at 0 K (Hartree): -401.814286
Internal energy at 298.15 K (Hartree): -401.806547
Enthalpy at 298.15 K (Hartree): -401.805603
Free energy at 298.15 K (Hartree): -401.846677
Heat capacity at 298.15 K (cal/mol K): 30.105
Atomization energy at 0 K (kcal/mol): -1716.855211365
Atomization energy at 298.15 K (kcal/mol): -1727.9972611691
Atomization enthalpy at 298.15 K (kcal/mol): -1738.073173182
Atomization free energy at 298.15 K (kcal/mol): -1594.3033311741