Molecule SMILES: CC1OC1C(O)C#N
Rotational constants A, B, C (GHz): 3.75114, 1.36311, 1.12207
Dipole moment mu (Debye): 4.2141
Isotropic polarizability alpha (Bohr^3): 62.1
HOMO energy (Hartree): -0.2829
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1047.101
Zero-point vibrational energy (Hartree): 0.116715
Internal energy at 0 K (Hartree): -399.780274
Internal energy at 298.15 K (Hartree): -399.77167
Enthalpy at 298.15 K (Hartree): -399.770726
Free energy at 298.15 K (Hartree): -399.814102
Heat capacity at 298.15 K (cal/mol K): 29.895
Atomization energy at 0 K (kcal/mol): -1463.0271933561
Atomization energy at 298.15 K (kcal/mol): -1470.959534625
Atomization enthalpy at 298.15 K (kcal/mol): -1479.257086132
Atomization free energy at 298.15 K (kcal/mol): -1363.619100103