Molecule SMILES: CC(C#N)C1(CO)CC1
Rotational constants A, B, C (GHz): 2.23529, 1.26873, 1.06761
Dipole moment mu (Debye): 3.2198
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1234.984
Zero-point vibrational energy (Hartree): 0.169965
Internal energy at 0 K (Hartree): -403.150192
Internal energy at 298.15 K (Hartree): -403.140395
Enthalpy at 298.15 K (Hartree): -403.139451
Free energy at 298.15 K (Hartree): -403.185071
Heat capacity at 298.15 K (cal/mol K): 36.151
Atomization energy at 0 K (kcal/mol): -1927.296629605
Atomization energy at 298.15 K (kcal/mol): -1938.9243713751
Atomization enthalpy at 298.15 K (kcal/mol): -1950.186275398
Atomization free energy at 298.15 K (kcal/mol): -1792.935030034