Molecule SMILES: O=CCC1(CO1)C#N
Rotational constants A, B, C (GHz): 3.03189, 1.58065, 1.17199
Dipole moment mu (Debye): 4.5511
Isotropic polarizability alpha (Bohr^3): 59.13
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 978.9494
Zero-point vibrational energy (Hartree): 0.092859
Internal energy at 0 K (Hartree): -398.58729
Internal energy at 298.15 K (Hartree): -398.579341
Enthalpy at 298.15 K (Hartree): -398.578397
Free energy at 298.15 K (Hartree): -398.620763
Heat capacity at 298.15 K (cal/mol K): 26.99
Atomization energy at 0 K (kcal/mol): -1342.2706164141
Atomization energy at 298.15 K (kcal/mol): -1348.83687059
Atomization enthalpy at 298.15 K (kcal/mol): -1355.948430087
Atomization free energy at 298.15 K (kcal/mol): -1256.0107192381