Molecule SMILES: CC1OC(=O)C1(O)C#N
Rotational constants A, B, C (GHz): 2.05837, 1.62385, 1.24525
Dipole moment mu (Debye): 3.4951
Isotropic polarizability alpha (Bohr^3): 62.83
HOMO energy (Hartree): -0.2907
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1042.8201
Zero-point vibrational energy (Hartree): 0.098811
Internal energy at 0 K (Hartree): -473.849613
Internal energy at 298.15 K (Hartree): -473.840824
Enthalpy at 298.15 K (Hartree): -473.83988
Free energy at 298.15 K (Hartree): -473.883255
Heat capacity at 298.15 K (cal/mol K): 30.933
Atomization energy at 0 K (kcal/mol): -1466.3567561101
Atomization energy at 298.15 K (kcal/mol): -1473.28445547
Atomization enthalpy at 298.15 K (kcal/mol): -1480.988383463
Atomization free energy at 298.15 K (kcal/mol): -1370.819765878