Molecule SMILES: O=CC1OCOC1C#N
Rotational constants A, B, C (GHz): 2.22234, 1.7618, 1.18603
Dipole moment mu (Debye): 3.3867
Isotropic polarizability alpha (Bohr^3): 61.49
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1007.6915
Zero-point vibrational energy (Hartree): 0.100229
Internal energy at 0 K (Hartree): -473.820678
Internal energy at 298.15 K (Hartree): -473.812625
Enthalpy at 298.15 K (Hartree): -473.811681
Free energy at 298.15 K (Hartree): -473.854541
Heat capacity at 298.15 K (cal/mol K): 27.805
Atomization energy at 0 K (kcal/mol): -1448.1997831951
Atomization energy at 298.15 K (kcal/mol): -1455.589329179
Atomization enthalpy at 298.15 K (kcal/mol): -1463.293257172
Atomization free energy at 298.15 K (kcal/mol): -1352.801472452