Molecule SMILES: CC12CC3N1CC23C#N
Rotational constants A, B, C (GHz): 2.59789, 1.53419, 1.43672
Dipole moment mu (Debye): 2.5472
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1003.3153
Zero-point vibrational energy (Hartree): 0.136181
Internal energy at 0 K (Hartree): -380.796528
Internal energy at 298.15 K (Hartree): -380.788833
Enthalpy at 298.15 K (Hartree): -380.787889
Free energy at 298.15 K (Hartree): -380.828522
Heat capacity at 298.15 K (cal/mol K): 29.811
Atomization energy at 0 K (kcal/mol): -1693.7835879621
Atomization energy at 298.15 K (kcal/mol): -1704.0646954181
Atomization enthalpy at 298.15 K (kcal/mol): -1713.547611426
Atomization free energy at 298.15 K (kcal/mol): -1577.6159843371