Molecule SMILES: CCC(C)C1NC1C#N
Rotational constants A, B, C (GHz): 2.60303, 0.96407, 0.86167
Dipole moment mu (Debye): 4.6327
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1464.4328
Zero-point vibrational energy (Hartree): 0.181821
Internal energy at 0 K (Hartree): -383.267161
Internal energy at 298.15 K (Hartree): -383.257086
Enthalpy at 298.15 K (Hartree): -383.256142
Free energy at 298.15 K (Hartree): -383.302702
Heat capacity at 298.15 K (cal/mol K): 36.492
Atomization energy at 0 K (kcal/mol): -1988.424791331
Atomization energy at 298.15 K (kcal/mol): -2000.7666383431
Atomization enthalpy at 298.15 K (kcal/mol): -2012.621538371
Atomization free energy at 298.15 K (kcal/mol): -1847.7410385851