Molecule SMILES: O=C(C#N)C1CO1
Rotational constants A, B, C (GHz): 4.00784, 2.56243, 1.74321
Dipole moment mu (Debye): 3.6984
Isotropic polarizability alpha (Bohr^3): 49.02
HOMO energy (Hartree): -0.3012
LUMO energy (Hartree): -0.1001
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 669.2971
Zero-point vibrational energy (Hartree): 0.065438
Internal energy at 0 K (Hartree): -359.29838
Internal energy at 298.15 K (Hartree): -359.29191
Enthalpy at 298.15 K (Hartree): -359.290965
Free energy at 298.15 K (Hartree): -359.329244
Heat capacity at 298.15 K (cal/mol K): 21.6
Atomization energy at 0 K (kcal/mol): -1065.167662086
Atomization energy at 298.15 K (kcal/mol): -1069.995716332
Atomization enthalpy at 298.15 K (kcal/mol): -1075.328287814
Atomization free energy at 298.15 K (kcal/mol): -999.7686741061