Molecule SMILES: CC(=O)C1CCC1C#N
Rotational constants A, B, C (GHz): 1.89354, 1.74865, 1.11966
Dipole moment mu (Debye): 4.2995
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1136.4346
Zero-point vibrational energy (Hartree): 0.146651
Internal energy at 0 K (Hartree): -401.975798
Internal energy at 298.15 K (Hartree): -401.966628
Enthalpy at 298.15 K (Hartree): -401.965684
Free energy at 298.15 K (Hartree): -402.010502
Heat capacity at 298.15 K (cal/mol K): 32.711
Atomization energy at 0 K (kcal/mol): -1818.2054449731
Atomization energy at 298.15 K (kcal/mol): -1828.4495293981
Atomization enthalpy at 298.15 K (kcal/mol): -1838.525441411
Atomization free energy at 298.15 K (kcal/mol): -1697.104993099