Molecule SMILES: C(CCC#N)CCO
Rotational constants A, B, C (GHz): 11.44222, 0.54033, 0.52432
Dipole moment mu (Debye): 5.0724
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.3089
Electronic spatial extent r2 (Bohr^2): 1996.9681
Zero-point vibrational energy (Hartree): 0.164491
Internal energy at 0 K (Hartree): -365.080302
Internal energy at 298.15 K (Hartree): -365.070571
Enthalpy at 298.15 K (Hartree): -365.069626
Free energy at 298.15 K (Hartree): -365.11584
Heat capacity at 298.15 K (cal/mol K): 33.156
Atomization energy at 0 K (kcal/mol): -1787.2880765431
Atomization energy at 298.15 K (kcal/mol): -1798.068053654
Atomization enthalpy at 298.15 K (kcal/mol): -1808.736961672
Atomization free energy at 298.15 K (kcal/mol): -1662.467123808