Molecule SMILES: CCC1(CC#N)CO1
Rotational constants A, B, C (GHz): 3.24158, 1.47088, 1.17808
Dipole moment mu (Debye): 4.6589
Isotropic polarizability alpha (Bohr^3): 68.07
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1049.32
Zero-point vibrational energy (Hartree): 0.140866
Internal energy at 0 K (Hartree): -363.862212
Internal energy at 298.15 K (Hartree): -363.85369
Enthalpy at 298.15 K (Hartree): -363.852746
Free energy at 298.15 K (Hartree): -363.895637
Heat capacity at 298.15 K (cal/mol K): 30.546
Atomization energy at 0 K (kcal/mol): -1650.7772586471
Atomization energy at 298.15 K (kcal/mol): -1660.538788651
Atomization enthalpy at 298.15 K (kcal/mol): -1670.022332168
Atomization free energy at 298.15 K (kcal/mol): -1538.0013411671