Molecule SMILES: CN(C)C1CCC1C#N
Rotational constants A, B, C (GHz): 2.17481, 1.43042, 1.03478
Dipole moment mu (Debye): 4.3448
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1246.4981
Zero-point vibrational energy (Hartree): 0.182372
Internal energy at 0 K (Hartree): -383.261166
Internal energy at 298.15 K (Hartree): -383.251638
Enthalpy at 298.15 K (Hartree): -383.250694
Free energy at 298.15 K (Hartree): -383.295516
Heat capacity at 298.15 K (cal/mol K): 35.207
Atomization energy at 0 K (kcal/mol): -1984.662874876
Atomization energy at 298.15 K (kcal/mol): -1997.3479693111
Atomization enthalpy at 298.15 K (kcal/mol): -2009.202869339
Atomization free energy at 298.15 K (kcal/mol): -1843.2317589111