Molecule SMILES: CC(C=O)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.0641, 1.29013, 1.14654
Dipole moment mu (Debye): 3.4278
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1193.5783
Zero-point vibrational energy (Hartree): 0.145429
Internal energy at 0 K (Hartree): -401.962464
Internal energy at 298.15 K (Hartree): -401.952867
Enthalpy at 298.15 K (Hartree): -401.951923
Free energy at 298.15 K (Hartree): -401.997679
Heat capacity at 298.15 K (cal/mol K): 34.089
Atomization energy at 0 K (kcal/mol): -1809.8382399671
Atomization energy at 298.15 K (kcal/mol): -1819.8143780491
Atomization enthalpy at 298.15 K (kcal/mol): -1829.890290062
Atomization free energy at 298.15 K (kcal/mol): -1689.058445192