Molecule SMILES: CC1OC1(CO)CC#N
Rotational constants A, B, C (GHz): 1.95252, 1.29281, 0.97832
Dipole moment mu (Debye): 3.5184
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2793
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1276.4413
Zero-point vibrational energy (Hartree): 0.14546
Internal energy at 0 K (Hartree): -439.080652
Internal energy at 298.15 K (Hartree): -439.07089
Enthalpy at 298.15 K (Hartree): -439.069946
Free energy at 298.15 K (Hartree): -439.115926
Heat capacity at 298.15 K (cal/mol K): 34.762
Atomization energy at 0 K (kcal/mol): -1747.3264208961
Atomization energy at 298.15 K (kcal/mol): -1757.1983924841
Atomization enthalpy at 298.15 K (kcal/mol): -1767.274304497
Atomization free energy at 298.15 K (kcal/mol): -1626.32762548