Molecule SMILES: CC1COC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.03216, 1.50886, 1.30006
Dipole moment mu (Debye): 4.121
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1076.558
Zero-point vibrational energy (Hartree): 0.12179
Internal energy at 0 K (Hartree): -437.877668
Internal energy at 298.15 K (Hartree): -437.868568
Enthalpy at 298.15 K (Hartree): -437.867624
Free energy at 298.15 K (Hartree): -437.91224
Heat capacity at 298.15 K (cal/mol K): 31.726
Atomization energy at 0 K (kcal/mol): -1620.2947539541
Atomization energy at 298.15 K (kcal/mol): -1628.805031012
Atomization enthalpy at 298.15 K (kcal/mol): -1637.694951015
Atomization free energy at 298.15 K (kcal/mol): -1512.226408992