Molecule SMILES: CC(CCCO)C#N
Rotational constants A, B, C (GHz): 5.10646, 0.77498, 0.69809
Dipole moment mu (Debye): 3.6905
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.3124
Electronic spatial extent r2 (Bohr^2): 1567.7099
Zero-point vibrational energy (Hartree): 0.164095
Internal energy at 0 K (Hartree): -365.080055
Internal energy at 298.15 K (Hartree): -365.070245
Enthalpy at 298.15 K (Hartree): -365.069301
Free energy at 298.15 K (Hartree): -365.11544
Heat capacity at 298.15 K (cal/mol K): 33.848
Atomization energy at 0 K (kcal/mol): -1787.1330818201
Atomization energy at 298.15 K (kcal/mol): -1797.8634857201
Atomization enthalpy at 298.15 K (kcal/mol): -1808.533021247
Atomization free energy at 298.15 K (kcal/mol): -1662.216120208