Molecule SMILES: CCC(C#N)C1(C)CO1
Rotational constants A, B, C (GHz): 2.10345, 1.33978, 0.96763
Dipole moment mu (Debye): 2.221
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1297.8998
Zero-point vibrational energy (Hartree): 0.168713
Internal energy at 0 K (Hartree): -403.153113
Internal energy at 298.15 K (Hartree): -403.143065
Enthalpy at 298.15 K (Hartree): -403.142121
Free energy at 298.15 K (Hartree): -403.188592
Heat capacity at 298.15 K (cal/mol K): 36.194
Atomization energy at 0 K (kcal/mol): -1929.1295833941
Atomization energy at 298.15 K (kcal/mol): -1940.599820405
Atomization enthalpy at 298.15 K (kcal/mol): -1951.861724428
Atomization free energy at 298.15 K (kcal/mol): -1795.1444892231