Molecule SMILES: CC(C)C(=O)C(C)C#N
Rotational constants A, B, C (GHz): 2.32186, 1.1914, 0.93064
Dipole moment mu (Debye): 4.2304
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1348.8127
Zero-point vibrational energy (Hartree): 0.167976
Internal energy at 0 K (Hartree): -403.191459
Internal energy at 298.15 K (Hartree): -403.180751
Enthalpy at 298.15 K (Hartree): -403.179807
Free energy at 298.15 K (Hartree): -403.227912
Heat capacity at 298.15 K (cal/mol K): 37.573
Atomization energy at 0 K (kcal/mol): -1953.1920435081
Atomization energy at 298.15 K (kcal/mol): -1964.248124579
Atomization enthalpy at 298.15 K (kcal/mol): -1975.510028602
Atomization free energy at 298.15 K (kcal/mol): -1819.818143103