Molecule SMILES: OC1CC(=O)C1(O)C#N
Rotational constants A, B, C (GHz): 1.97629, 1.68861, 1.18737
Dipole moment mu (Debye): 3.534
Isotropic polarizability alpha (Bohr^3): 63.55
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.068
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1046.7751
Zero-point vibrational energy (Hartree): 0.09823
Internal energy at 0 K (Hartree): -473.821854
Internal energy at 298.15 K (Hartree): -473.813066
Enthalpy at 298.15 K (Hartree): -473.812122
Free energy at 298.15 K (Hartree): -473.855543
Heat capacity at 298.15 K (cal/mol K): 31.696
Atomization energy at 0 K (kcal/mol): -1448.9377337791
Atomization energy at 298.15 K (kcal/mol): -1455.866060648
Atomization enthalpy at 298.15 K (kcal/mol): -1463.5699886411
Atomization free energy at 298.15 K (kcal/mol): -1353.4302364701