Molecule SMILES: O=CCC1(CC#N)CO1
Rotational constants A, B, C (GHz): 2.68767, 1.05507, 0.85323
Dipole moment mu (Debye): 3.9131
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1320.6543
Zero-point vibrational energy (Hartree): 0.121412
Internal energy at 0 K (Hartree): -437.882507
Internal energy at 298.15 K (Hartree): -437.873278
Enthalpy at 298.15 K (Hartree): -437.872334
Free energy at 298.15 K (Hartree): -437.918268
Heat capacity at 298.15 K (cal/mol K): 31.777
Atomization energy at 0 K (kcal/mol): -1623.331270005
Atomization energy at 298.15 K (kcal/mol): -1631.7605984021
Atomization enthalpy at 298.15 K (kcal/mol): -1640.650518405
Atomization free energy at 298.15 K (kcal/mol): -1516.0090332441