Molecule SMILES: CCC(C)C(C=O)C#N
Rotational constants A, B, C (GHz): 1.97565, 1.21162, 0.79818
Dipole moment mu (Debye): 3.4265
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1444.7871
Zero-point vibrational energy (Hartree): 0.167951
Internal energy at 0 K (Hartree): -403.178497
Internal energy at 298.15 K (Hartree): -403.167812
Enthalpy at 298.15 K (Hartree): -403.166868
Free energy at 298.15 K (Hartree): -403.215476
Heat capacity at 298.15 K (cal/mol K): 37.043
Atomization energy at 0 K (kcal/mol): -1945.0582718501
Atomization energy at 298.15 K (kcal/mol): -1956.1287856281
Atomization enthalpy at 298.15 K (kcal/mol): -1967.390689651
Atomization free energy at 298.15 K (kcal/mol): -1812.0144411791