Molecule SMILES: CC1(O)C(O)C1(N)C#N
Rotational constants A, B, C (GHz): 2.1581, 1.45001, 1.21238
Dipole moment mu (Debye): 3.0487
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1105.2528
Zero-point vibrational energy (Hartree): 0.132965
Internal energy at 0 K (Hartree): -455.126985
Internal energy at 298.15 K (Hartree): -455.116785
Enthalpy at 298.15 K (Hartree): -455.115841
Free energy at 298.15 K (Hartree): -455.161411
Heat capacity at 298.15 K (cal/mol K): 37.027
Atomization energy at 0 K (kcal/mol): -1627.7966240491
Atomization energy at 298.15 K (kcal/mol): -1636.504566442
Atomization enthalpy at 298.15 K (kcal/mol): -1645.98748245
Atomization free energy at 298.15 K (kcal/mol): -1512.643074968