Molecule SMILES: OC(C=O)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.31055, 1.37237, 1.1598
Dipole moment mu (Debye): 4.0316
Isotropic polarizability alpha (Bohr^3): 62.72
HOMO energy (Hartree): -0.2927
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 1087.4332
Zero-point vibrational energy (Hartree): 0.09801
Internal energy at 0 K (Hartree): -473.804669
Internal energy at 298.15 K (Hartree): -473.795951
Enthalpy at 298.15 K (Hartree): -473.795007
Free energy at 298.15 K (Hartree): -473.83878
Heat capacity at 298.15 K (cal/mol K): 30.544
Atomization energy at 0 K (kcal/mol): -1438.1539916141
Atomization energy at 298.15 K (kcal/mol): -1445.126244113
Atomization enthalpy at 298.15 K (kcal/mol): -1452.830172106
Atomization free energy at 298.15 K (kcal/mol): -1342.911303103