Molecule SMILES: CC(C)N1CC1C#N
Rotational constants A, B, C (GHz): 3.35245, 1.50619, 1.26547
Dipole moment mu (Debye): 3.0188
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1023.9306
Zero-point vibrational energy (Hartree): 0.152832
Internal energy at 0 K (Hartree): -343.969135
Internal energy at 298.15 K (Hartree): -343.960531
Enthalpy at 298.15 K (Hartree): -343.959586
Free energy at 298.15 K (Hartree): -344.002308
Heat capacity at 298.15 K (cal/mol K): 31.603
Atomization energy at 0 K (kcal/mol): -1705.601464959
Atomization energy at 298.15 K (kcal/mol): -1716.200091969
Atomization enthalpy at 298.15 K (kcal/mol): -1726.276003982
Atomization free energy at 298.15 K (kcal/mol): -1585.929851078