Molecule SMILES: CC(C)C1(C)NC1C#N
Rotational constants A, B, C (GHz): 2.38074, 1.3154, 0.9833
Dipole moment mu (Debye): 4.8599
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1276.5112
Zero-point vibrational energy (Hartree): 0.181107
Internal energy at 0 K (Hartree): -383.266587
Internal energy at 298.15 K (Hartree): -383.256422
Enthalpy at 298.15 K (Hartree): -383.255478
Free energy at 298.15 K (Hartree): -383.302895
Heat capacity at 298.15 K (cal/mol K): 37.465
Atomization energy at 0 K (kcal/mol): -1988.064601165
Atomization energy at 298.15 K (kcal/mol): -2000.3499723671
Atomization enthalpy at 298.15 K (kcal/mol): -2012.204872395
Atomization free energy at 298.15 K (kcal/mol): -1847.862147822