Molecule SMILES: CCC1CN2CC12C#N
Rotational constants A, B, C (GHz): 2.61848, 1.20243, 0.96016
Dipole moment mu (Debye): 4.7235
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1285.4715
Zero-point vibrational energy (Hartree): 0.159591
Internal energy at 0 K (Hartree): -382.043468
Internal energy at 298.15 K (Hartree): -382.034722
Enthalpy at 298.15 K (Hartree): -382.033777
Free energy at 298.15 K (Hartree): -382.077111
Heat capacity at 298.15 K (cal/mol K): 32.616
Atomization energy at 0 K (kcal/mol): -1848.3980405081
Atomization energy at 298.15 K (kcal/mol): -1859.7967414931
Atomization enthalpy at 298.15 K (kcal/mol): -1870.465022002
Atomization free energy at 298.15 K (kcal/mol): -1719.894237452