Molecule SMILES: CCC1CC1NCC#N
Rotational constants A, B, C (GHz): 3.60028, 0.68787, 0.61987
Dipole moment mu (Debye): 4.3603
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1827.7008
Zero-point vibrational energy (Hartree): 0.181914
Internal energy at 0 K (Hartree): -383.258208
Internal energy at 298.15 K (Hartree): -383.248057
Enthalpy at 298.15 K (Hartree): -383.247112
Free energy at 298.15 K (Hartree): -383.294585
Heat capacity at 298.15 K (cal/mol K): 36.243
Atomization energy at 0 K (kcal/mol): -1982.8067032541
Atomization energy at 298.15 K (kcal/mol): -1995.1008595821
Atomization enthalpy at 298.15 K (kcal/mol): -2006.955132101
Atomization free energy at 298.15 K (kcal/mol): -1842.647548032