Molecule SMILES: O=C1CC(CO1)C#N
Rotational constants A, B, C (GHz): 5.88174, 1.30184, 1.11382
Dipole moment mu (Debye): 1.4464
Isotropic polarizability alpha (Bohr^3): 58.46
HOMO energy (Hartree): -0.2888
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 977.4224
Zero-point vibrational energy (Hartree): 0.096959
Internal energy at 0 K (Hartree): -398.657221
Internal energy at 298.15 K (Hartree): -398.650405
Enthalpy at 298.15 K (Hartree): -398.649461
Free energy at 298.15 K (Hartree): -398.688699
Heat capacity at 298.15 K (cal/mol K): 24.37
Atomization energy at 0 K (kcal/mol): -1386.1529482931
Atomization energy at 298.15 K (kcal/mol): -1393.430170166
Atomization enthalpy at 298.15 K (kcal/mol): -1400.541729663
Atomization free energy at 298.15 K (kcal/mol): -1298.641170662