Molecule SMILES: CCC1CC2CC12C#N
Rotational constants A, B, C (GHz): 2.54914, 1.19777, 0.95793
Dipole moment mu (Debye): 4.3447
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1306.7034
Zero-point vibrational energy (Hartree): 0.171336
Internal energy at 0 K (Hartree): -366.010774
Internal energy at 298.15 K (Hartree): -366.001892
Enthalpy at 298.15 K (Hartree): -366.000948
Free energy at 298.15 K (Hartree): -366.044475
Heat capacity at 298.15 K (cal/mol K): 33.507
Atomization energy at 0 K (kcal/mol): -1976.4864326061
Atomization energy at 298.15 K (kcal/mol): -1988.6889726201
Atomization enthalpy at 298.15 K (kcal/mol): -1999.950876643
Atomization free energy at 298.15 K (kcal/mol): -1841.641651105