Molecule SMILES: CC(N)(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.94731, 1.65818, 1.40612
Dipole moment mu (Debye): 4.5297
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 972.1078
Zero-point vibrational energy (Hartree): 0.153337
Internal energy at 0 K (Hartree): -343.978596
Internal energy at 298.15 K (Hartree): -343.969894
Enthalpy at 298.15 K (Hartree): -343.96895
Free energy at 298.15 K (Hartree): -344.011443
Heat capacity at 298.15 K (cal/mol K): 32.662
Atomization energy at 0 K (kcal/mol): -1711.538327608
Atomization energy at 298.15 K (kcal/mol): -1722.075458736
Atomization enthalpy at 298.15 K (kcal/mol): -1732.151998258
Atomization free energy at 298.15 K (kcal/mol): -1591.662145793