Molecule SMILES: CCC(C#N)C1(O)CC1
Rotational constants A, B, C (GHz): 2.21585, 1.23644, 0.99646
Dipole moment mu (Debye): 4.9342
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1302.2534
Zero-point vibrational energy (Hartree): 0.169041
Internal energy at 0 K (Hartree): -403.152086
Internal energy at 298.15 K (Hartree): -403.142118
Enthalpy at 298.15 K (Hartree): -403.141174
Free energy at 298.15 K (Hartree): -403.187054
Heat capacity at 298.15 K (cal/mol K): 36.646
Atomization energy at 0 K (kcal/mol): -1928.485131651
Atomization energy at 298.15 K (kcal/mol): -1940.005569382
Atomization enthalpy at 298.15 K (kcal/mol): -1951.267473405
Atomization free energy at 298.15 K (kcal/mol): -1794.179380381