Molecule SMILES: CC(C)CCC#N
Rotational constants A, B, C (GHz): 6.4626, 1.13351, 1.02
Dipole moment mu (Debye): 4.2459
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.3136
LUMO energy (Hartree): 0.0381
HOMO-LUMO gap (Hartree): 0.3517
Electronic spatial extent r2 (Bohr^2): 1144.5955
Zero-point vibrational energy (Hartree): 0.15912
Internal energy at 0 K (Hartree): -289.87199
Internal energy at 298.15 K (Hartree): -289.863454
Enthalpy at 298.15 K (Hartree): -289.86251
Free energy at 298.15 K (Hartree): -289.905076
Heat capacity at 298.15 K (cal/mol K): 30.158
Atomization energy at 0 K (kcal/mol): -1697.094325446
Atomization energy at 298.15 K (kcal/mol): -1707.735623068
Atomization enthalpy at 298.15 K (kcal/mol): -1717.812790099
Atomization free energy at 298.15 K (kcal/mol): -1580.1178627201