Molecule SMILES: OC(CC=O)CC#N
Rotational constants A, B, C (GHz): 7.14891, 0.87205, 0.81697
Dipole moment mu (Debye): 3.6044
Isotropic polarizability alpha (Bohr^3): 62.79
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2294
Electronic spatial extent r2 (Bohr^2): 1307.8127
Zero-point vibrational energy (Hartree): 0.116148
Internal energy at 0 K (Hartree): -399.817034
Internal energy at 298.15 K (Hartree): -399.808114
Enthalpy at 298.15 K (Hartree): -399.80717
Free energy at 298.15 K (Hartree): -399.851567
Heat capacity at 298.15 K (cal/mol K): 30.171
Atomization energy at 0 K (kcal/mol): -1486.094424196
Atomization energy at 298.15 K (kcal/mol): -1493.828472621
Atomization enthalpy at 298.15 K (kcal/mol): -1502.126024128
Atomization free energy at 298.15 K (kcal/mol): -1387.128724788