Molecule SMILES: O=C1C2C3OC1(C#N)C23
Rotational constants A, B, C (GHz): 2.80688, 1.79789, 1.31396
Dipole moment mu (Debye): 5.7755
Isotropic polarizability alpha (Bohr^3): 63.56
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 909.3645
Zero-point vibrational energy (Hartree): 0.076762
Internal energy at 0 K (Hartree): -435.429783
Internal energy at 298.15 K (Hartree): -435.423063
Enthalpy at 298.15 K (Hartree): -435.422119
Free energy at 298.15 K (Hartree): -435.461079
Heat capacity at 298.15 K (cal/mol K): 25.43
Atomization energy at 0 K (kcal/mol): -1339.9281253171
Atomization energy at 298.15 K (kcal/mol): -1346.3776628191
Atomization enthalpy at 298.15 K (kcal/mol): -1352.895598802
Atomization free energy at 298.15 K (kcal/mol): -1256.545984415