Molecule SMILES: CC12CC1CNC2C#N
Rotational constants A, B, C (GHz): 2.41076, 1.58587, 1.17523
Dipole moment mu (Debye): 4.5259
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1101.9012
Zero-point vibrational energy (Hartree): 0.160955
Internal energy at 0 K (Hartree): -382.078253
Internal energy at 298.15 K (Hartree): -382.06996
Enthalpy at 298.15 K (Hartree): -382.069015
Free energy at 298.15 K (Hartree): -382.110898
Heat capacity at 298.15 K (cal/mol K): 32.071
Atomization energy at 0 K (kcal/mol): -1870.2259410731
Atomization energy at 298.15 K (kcal/mol): -1881.908903635
Atomization enthalpy at 298.15 K (kcal/mol): -1892.577184144
Atomization free energy at 298.15 K (kcal/mol): -1741.0958840351