Molecule SMILES: CC(C)(C)C1NC1C#N
Rotational constants A, B, C (GHz): 2.53459, 1.22453, 1.05826
Dipole moment mu (Debye): 4.5928
Isotropic polarizability alpha (Bohr^3): 83.17
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1250.4446
Zero-point vibrational energy (Hartree): 0.181085
Internal energy at 0 K (Hartree): -383.265857
Internal energy at 298.15 K (Hartree): -383.255851
Enthalpy at 298.15 K (Hartree): -383.254907
Free energy at 298.15 K (Hartree): -383.300669
Heat capacity at 298.15 K (cal/mol K): 37.453
Atomization energy at 0 K (kcal/mol): -1987.606519595
Atomization energy at 298.15 K (kcal/mol): -1999.9916647281
Atomization enthalpy at 298.15 K (kcal/mol): -2011.846564756
Atomization free energy at 298.15 K (kcal/mol): -1846.4653127881