Molecule SMILES: O=C1C2CC2OC1C#N
Rotational constants A, B, C (GHz): 2.40403, 1.71274, 1.31261
Dipole moment mu (Debye): 4.6167
Isotropic polarizability alpha (Bohr^3): 65.82
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 969.9997
Zero-point vibrational energy (Hartree): 0.101009
Internal energy at 0 K (Hartree): -436.690018
Internal energy at 298.15 K (Hartree): -436.682669
Enthalpy at 298.15 K (Hartree): -436.681725
Free energy at 298.15 K (Hartree): -436.722251
Heat capacity at 298.15 K (cal/mol K): 27.354
Atomization energy at 0 K (kcal/mol): -1502.8853100181
Atomization energy at 298.15 K (kcal/mol): -1510.7172498471
Atomization enthalpy at 298.15 K (kcal/mol): -1518.42117784
Atomization free energy at 298.15 K (kcal/mol): -1406.7201832771