Molecule SMILES: NC1(COCC1O)C#N
Rotational constants A, B, C (GHz): 2.3309, 1.45269, 1.26372
Dipole moment mu (Debye): 2.0596
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1063.9787
Zero-point vibrational energy (Hartree): 0.137122
Internal energy at 0 K (Hartree): -455.144945
Internal energy at 298.15 K (Hartree): -455.13637
Enthalpy at 298.15 K (Hartree): -455.135425
Free energy at 298.15 K (Hartree): -455.178271
Heat capacity at 298.15 K (cal/mol K): 32.072
Atomization energy at 0 K (kcal/mol): -1639.0666856891
Atomization energy at 298.15 K (kcal/mol): -1648.794330207
Atomization enthalpy at 298.15 K (kcal/mol): -1658.276618706
Atomization free energy at 298.15 K (kcal/mol): -1523.222876708