Molecule SMILES: CC(O)C1C(C)C1C#N
Rotational constants A, B, C (GHz): 1.93247, 1.49604, 1.20988
Dipole moment mu (Debye): 4.1303
Isotropic polarizability alpha (Bohr^3): 79.73
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1174.5425
Zero-point vibrational energy (Hartree): 0.169752
Internal energy at 0 K (Hartree): -403.157196
Internal energy at 298.15 K (Hartree): -403.147367
Enthalpy at 298.15 K (Hartree): -403.146423
Free energy at 298.15 K (Hartree): -403.191709
Heat capacity at 298.15 K (cal/mol K): 36.356
Atomization energy at 0 K (kcal/mol): -1931.6917026411
Atomization energy at 298.15 K (kcal/mol): -1943.299364123
Atomization enthalpy at 298.15 K (kcal/mol): -1954.561268146
Atomization free energy at 298.15 K (kcal/mol): -1797.100434776