Molecule SMILES: OC1C2CN2CC11CN1
Rotational constants A, B, C (GHz): 2.5573, 1.73813, 1.29191
Dipole moment mu (Debye): 1.9916
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1017.4993
Zero-point vibrational energy (Hartree): 0.161512
Internal energy at 0 K (Hartree): -419.151805
Internal energy at 298.15 K (Hartree): -419.144117
Enthalpy at 298.15 K (Hartree): -419.143173
Free energy at 298.15 K (Hartree): -419.18371
Heat capacity at 298.15 K (cal/mol K): 30.909
Atomization energy at 0 K (kcal/mol): -1779.7046302781
Atomization energy at 298.15 K (kcal/mol): -1791.7666082761
Atomization enthalpy at 298.15 K (kcal/mol): -1802.435516294
Atomization free energy at 298.15 K (kcal/mol): -1649.8541929081