Molecule SMILES: CC1CC2(NC12)C#N
Rotational constants A, B, C (GHz): 5.88461, 1.35106, 1.23682
Dipole moment mu (Debye): 3.5878
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 986.2946
Zero-point vibrational energy (Hartree): 0.131365
Internal energy at 0 K (Hartree): -342.759158
Internal energy at 298.15 K (Hartree): -342.751769
Enthalpy at 298.15 K (Hartree): -342.750825
Free energy at 298.15 K (Hartree): -342.790641
Heat capacity at 298.15 K (cal/mol K): 27.85
Atomization energy at 0 K (kcal/mol): -1574.18162758
Atomization energy at 298.15 K (kcal/mol): -1583.7655725371
Atomization enthalpy at 298.15 K (kcal/mol): -1592.656120049
Atomization free energy at 298.15 K (kcal/mol): -1466.820485261