Molecule SMILES: CCC1(O)C(O)C1C#N
Rotational constants A, B, C (GHz): 2.23286, 1.2074, 1.17998
Dipole moment mu (Debye): 3.9096
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1191.3958
Zero-point vibrational energy (Hartree): 0.144802
Internal energy at 0 K (Hartree): -439.081893
Internal energy at 298.15 K (Hartree): -439.071885
Enthalpy at 298.15 K (Hartree): -439.070941
Free energy at 298.15 K (Hartree): -439.116764
Heat capacity at 298.15 K (cal/mol K): 36.185
Atomization energy at 0 K (kcal/mol): -1748.1051595651
Atomization energy at 298.15 K (kcal/mol): -1757.822763939
Atomization enthalpy at 298.15 K (kcal/mol): -1767.898675952
Atomization free energy at 298.15 K (kcal/mol): -1626.853478022