Molecule SMILES: CCC(C)(O)C#N
Rotational constants A, B, C (GHz): 4.02273, 1.86096, 1.73085
Dipole moment mu (Debye): 3.3517
Isotropic polarizability alpha (Bohr^3): 60.86
HOMO energy (Hartree): -0.2984
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 810.387
Zero-point vibrational energy (Hartree): 0.134607
Internal energy at 0 K (Hartree): -325.79684
Internal energy at 298.15 K (Hartree): -325.788454
Enthalpy at 298.15 K (Hartree): -325.787509
Free energy at 298.15 K (Hartree): -325.82893
Heat capacity at 298.15 K (cal/mol K): 30.161
Atomization energy at 0 K (kcal/mol): -1513.603791247
Atomization energy at 298.15 K (kcal/mol): -1522.5614822221
Atomization enthalpy at 298.15 K (kcal/mol): -1531.452029734
Atomization free energy at 298.15 K (kcal/mol): -1409.1172676571