Molecule SMILES: NC1(C#N)C2COCC12
Rotational constants A, B, C (GHz): 3.72504, 1.18184, 1.15995
Dipole moment mu (Debye): 1.8459
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1102.0993
Zero-point vibrational energy (Hartree): 0.137459
Internal energy at 0 K (Hartree): -417.999836
Internal energy at 298.15 K (Hartree): -417.991624
Enthalpy at 298.15 K (Hartree): -417.99068
Free energy at 298.15 K (Hartree): -418.032569
Heat capacity at 298.15 K (cal/mol K): 30.604
Atomization energy at 0 K (kcal/mol): -1684.685334971
Atomization energy at 298.15 K (kcal/mol): -1694.641392765
Atomization enthalpy at 298.15 K (kcal/mol): -1704.124308773
Atomization free energy at 298.15 K (kcal/mol): -1568.725436825