Molecule SMILES: CC(C)C(C)NCC#N
Rotational constants A, B, C (GHz): 3.16048, 0.75879, 0.64455
Dipole moment mu (Debye): 4.2932
Isotropic polarizability alpha (Bohr^3): 87.57
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1773.0234
Zero-point vibrational energy (Hartree): 0.203934
Internal energy at 0 K (Hartree): -384.482025
Internal energy at 298.15 K (Hartree): -384.470904
Enthalpy at 298.15 K (Hartree): -384.469959
Free energy at 298.15 K (Hartree): -384.518955
Heat capacity at 298.15 K (cal/mol K): 40.003
Atomization energy at 0 K (kcal/mol): -2122.9112651931
Atomization energy at 298.15 K (kcal/mol): -2136.3738432791
Atomization enthalpy at 298.15 K (kcal/mol): -2149.414107808
Atomization free energy at 298.15 K (kcal/mol): -1969.7281606761