Molecule SMILES: CCC1(CC#N)CN1
Rotational constants A, B, C (GHz): 2.71158, 1.72273, 1.27065
Dipole moment mu (Debye): 4.6978
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1010.2451
Zero-point vibrational energy (Hartree): 0.153641
Internal energy at 0 K (Hartree): -343.978285
Internal energy at 298.15 K (Hartree): -343.96962
Enthalpy at 298.15 K (Hartree): -343.968675
Free energy at 298.15 K (Hartree): -344.012116
Heat capacity at 298.15 K (cal/mol K): 31.267
Atomization energy at 0 K (kcal/mol): -1711.3431723091
Atomization energy at 298.15 K (kcal/mol): -1721.9035212701
Atomization enthalpy at 298.15 K (kcal/mol): -1731.979433283
Atomization free energy at 298.15 K (kcal/mol): -1592.0844593501