Molecule SMILES: CC1CN(C)C1CC#N
Rotational constants A, B, C (GHz): 2.4622, 1.22138, 0.8816
Dipole moment mu (Debye): 4.2202
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1351.0257
Zero-point vibrational energy (Hartree): 0.181975
Internal energy at 0 K (Hartree): -383.269158
Internal energy at 298.15 K (Hartree): -383.259428
Enthalpy at 298.15 K (Hartree): -383.258484
Free energy at 298.15 K (Hartree): -383.30397
Heat capacity at 298.15 K (cal/mol K): 35.515
Atomization energy at 0 K (kcal/mol): -1989.677926804
Atomization energy at 298.15 K (kcal/mol): -2002.2362644211
Atomization enthalpy at 298.15 K (kcal/mol): -2014.091164449
Atomization free energy at 298.15 K (kcal/mol): -1848.536719997