Molecule SMILES: OC1CC(OC1=O)C#N
Rotational constants A, B, C (GHz): 3.03126, 1.25766, 1.04186
Dipole moment mu (Debye): 2.93
Isotropic polarizability alpha (Bohr^3): 61.8
HOMO energy (Hartree): -0.2926
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1109.9578
Zero-point vibrational energy (Hartree): 0.101065
Internal energy at 0 K (Hartree): -473.867456
Internal energy at 298.15 K (Hartree): -473.859547
Enthalpy at 298.15 K (Hartree): -473.858602
Free energy at 298.15 K (Hartree): -473.900444
Heat capacity at 298.15 K (cal/mol K): 28.607
Atomization energy at 0 K (kcal/mol): -1477.5533991971
Atomization energy at 298.15 K (kcal/mol): -1485.033306477
Atomization enthalpy at 298.15 K (kcal/mol): -1492.736606961
Atomization free energy at 298.15 K (kcal/mol): -1381.606018079