Molecule SMILES: CN1C2CC1C2CC#N
Rotational constants A, B, C (GHz): 2.91994, 1.20613, 1.05224
Dipole moment mu (Debye): 3.5663
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1200.2944
Zero-point vibrational energy (Hartree): 0.159488
Internal energy at 0 K (Hartree): -381.993583
Internal energy at 298.15 K (Hartree): -381.985094
Enthalpy at 298.15 K (Hartree): -381.98415
Free energy at 298.15 K (Hartree): -382.027539
Heat capacity at 298.15 K (cal/mol K): 31.853
Atomization energy at 0 K (kcal/mol): -1817.094754043
Atomization energy at 298.15 K (kcal/mol): -1828.6547248411
Atomization enthalpy at 298.15 K (kcal/mol): -1839.323632859
Atomization free energy at 298.15 K (kcal/mol): -1688.787361304