Molecule SMILES: OCC1(OC1C=O)C#N
Rotational constants A, B, C (GHz): 2.49413, 1.13763, 0.91659
Dipole moment mu (Debye): 3.209
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2877
LUMO energy (Hartree): -0.0744
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1242.8652
Zero-point vibrational energy (Hartree): 0.097738
Internal energy at 0 K (Hartree): -473.799939
Internal energy at 298.15 K (Hartree): -473.79089
Enthalpy at 298.15 K (Hartree): -473.789946
Free energy at 298.15 K (Hartree): -473.834617
Heat capacity at 298.15 K (cal/mol K): 31.125
Atomization energy at 0 K (kcal/mol): -1435.1858740441
Atomization energy at 298.15 K (kcal/mol): -1441.950421064
Atomization enthalpy at 298.15 K (kcal/mol): -1449.654349057
Atomization free energy at 298.15 K (kcal/mol): -1340.298983136