Molecule SMILES: CC1(N)CC1(O)C#N
Rotational constants A, B, C (GHz): 3.02822, 1.84714, 1.42486
Dipole moment mu (Debye): 4.047
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 909.0151
Zero-point vibrational energy (Hartree): 0.128589
Internal energy at 0 K (Hartree): -379.909498
Internal energy at 298.15 K (Hartree): -379.900699
Enthalpy at 298.15 K (Hartree): -379.899755
Free energy at 298.15 K (Hartree): -379.942109
Heat capacity at 298.15 K (cal/mol K): 32.536
Atomization energy at 0 K (kcal/mol): -1531.845477877
Atomization energy at 298.15 K (kcal/mol): -1540.544007635
Atomization enthalpy at 298.15 K (kcal/mol): -1549.434555147
Atomization free energy at 298.15 K (kcal/mol): -1424.936142038