Molecule SMILES: CC(C)C(CC=O)C#N
Rotational constants A, B, C (GHz): 2.14526, 1.07623, 0.75946
Dipole moment mu (Debye): 3.8559
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1502.7074
Zero-point vibrational energy (Hartree): 0.168096
Internal energy at 0 K (Hartree): -403.180169
Internal energy at 298.15 K (Hartree): -403.169613
Enthalpy at 298.15 K (Hartree): -403.168669
Free energy at 298.15 K (Hartree): -403.21681
Heat capacity at 298.15 K (cal/mol K): 36.862
Atomization energy at 0 K (kcal/mol): -1946.107466898
Atomization energy at 298.15 K (kcal/mol): -1957.2589293371
Atomization enthalpy at 298.15 K (kcal/mol): -1968.52083336
Atomization free energy at 298.15 K (kcal/mol): -1812.8515381851