Molecule SMILES: NC1(CC#N)C2COC12
Rotational constants A, B, C (GHz): 4.05824, 1.0339, 1.02323
Dipole moment mu (Debye): 3.8866
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1200.6864
Zero-point vibrational energy (Hartree): 0.136167
Internal energy at 0 K (Hartree): -417.962123
Internal energy at 298.15 K (Hartree): -417.95374
Enthalpy at 298.15 K (Hartree): -417.952795
Free energy at 298.15 K (Hartree): -417.995325
Heat capacity at 298.15 K (cal/mol K): 31.331
Atomization energy at 0 K (kcal/mol): -1661.020088054
Atomization energy at 298.15 K (kcal/mol): -1670.868841809
Atomization enthalpy at 298.15 K (kcal/mol): -1680.351130308
Atomization free energy at 298.15 K (kcal/mol): -1545.354491629