Molecule SMILES: NC12CC1(C#N)C(O)C2
Rotational constants A, B, C (GHz): 2.00774, 1.75057, 1.19472
Dipole moment mu (Debye): 6.4849
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1077.8417
Zero-point vibrational energy (Hartree): 0.135836
Internal energy at 0 K (Hartree): -417.984841
Internal energy at 298.15 K (Hartree): -417.97611
Enthalpy at 298.15 K (Hartree): -417.975166
Free energy at 298.15 K (Hartree): -418.017954
Heat capacity at 298.15 K (cal/mol K): 33.075
Atomization energy at 0 K (kcal/mol): -1675.275837516
Atomization energy at 298.15 K (kcal/mol): -1684.906218139
Atomization enthalpy at 298.15 K (kcal/mol): -1694.389134147
Atomization free energy at 298.15 K (kcal/mol): -1559.55439279