Molecule SMILES: CC(C#N)C1COC1=O
Rotational constants A, B, C (GHz): 2.50759, 1.34402, 0.91584
Dipole moment mu (Debye): 6.2515
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2875
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1217.6344
Zero-point vibrational energy (Hartree): 0.123815
Internal energy at 0 K (Hartree): -437.922985
Internal energy at 298.15 K (Hartree): -437.914273
Enthalpy at 298.15 K (Hartree): -437.913329
Free energy at 298.15 K (Hartree): -437.957135
Heat capacity at 298.15 K (cal/mol K): 30.669
Atomization energy at 0 K (kcal/mol): -1648.731579307
Atomization energy at 298.15 K (kcal/mol): -1657.485329857
Atomization enthalpy at 298.15 K (kcal/mol): -1666.37524986
Atomization free energy at 298.15 K (kcal/mol): -1540.398425547