Molecule SMILES: CC12NC1CC21CN1
Rotational constants A, B, C (GHz): 3.19065, 2.11512, 1.63085
Dipole moment mu (Debye): 2.3846
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 858.2295
Zero-point vibrational energy (Hartree): 0.154464
Internal energy at 0 K (Hartree): -343.911412
Internal energy at 298.15 K (Hartree): -343.904001
Enthalpy at 298.15 K (Hartree): -343.903057
Free energy at 298.15 K (Hartree): -343.942621
Heat capacity at 298.15 K (cal/mol K): 29.122
Atomization energy at 0 K (kcal/mol): -1669.379762952
Atomization energy at 298.15 K (kcal/mol): -1680.727008199
Atomization enthalpy at 298.15 K (kcal/mol): -1690.803547721
Atomization free energy at 298.15 K (kcal/mol): -1548.475721395