Molecule SMILES: CC(C)(C)C(C=O)C#N
Rotational constants A, B, C (GHz): 1.68778, 1.65291, 1.04718
Dipole moment mu (Debye): 2.9253
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.0539
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1228.8071
Zero-point vibrational energy (Hartree): 0.167163
Internal energy at 0 K (Hartree): -403.180229
Internal energy at 298.15 K (Hartree): -403.169708
Enthalpy at 298.15 K (Hartree): -403.168764
Free energy at 298.15 K (Hartree): -403.215676
Heat capacity at 298.15 K (cal/mol K): 38.006
Atomization energy at 0 K (kcal/mol): -1946.1451174381
Atomization energy at 298.15 K (kcal/mol): -1957.3185426921
Atomization enthalpy at 298.15 K (kcal/mol): -1968.580446715
Atomization free energy at 298.15 K (kcal/mol): -1812.139942979