Molecule SMILES: C1NC11C=CCN2CC12
Rotational constants A, B, C (GHz): 2.96856, 1.59818, 1.24892
Dipole moment mu (Debye): 1.3672
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1045.6831
Zero-point vibrational energy (Hartree): 0.161752
Internal energy at 0 K (Hartree): -382.021145
Internal energy at 298.15 K (Hartree): -382.01375
Enthalpy at 298.15 K (Hartree): -382.012806
Free energy at 298.15 K (Hartree): -382.052918
Heat capacity at 298.15 K (cal/mol K): 29.948
Atomization energy at 0 K (kcal/mol): -1834.390157101
Atomization energy at 298.15 K (kcal/mol): -1846.6366227451
Atomization enthalpy at 298.15 K (kcal/mol): -1857.305530763
Atomization free energy at 298.15 K (kcal/mol): -1704.712912215