Molecule SMILES: CC12CN1CC2C#N
Rotational constants A, B, C (GHz): 3.36781, 1.76451, 1.48943
Dipole moment mu (Debye): 2.6764
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 892.8954
Zero-point vibrational energy (Hartree): 0.131023
Internal energy at 0 K (Hartree): -342.758864
Internal energy at 298.15 K (Hartree): -342.751422
Enthalpy at 298.15 K (Hartree): -342.750478
Free energy at 298.15 K (Hartree): -342.79051
Heat capacity at 298.15 K (cal/mol K): 27.762
Atomization energy at 0 K (kcal/mol): -1573.997139934
Atomization energy at 298.15 K (kcal/mol): -1583.547826914
Atomization enthalpy at 298.15 K (kcal/mol): -1592.438374426
Atomization free energy at 298.15 K (kcal/mol): -1466.738281582