Molecule SMILES: NC1C(O)COC1C#N
Rotational constants A, B, C (GHz): 2.03968, 1.67962, 1.34343
Dipole moment mu (Debye): 4.209
Isotropic polarizability alpha (Bohr^3): 67.33
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1029.6166
Zero-point vibrational energy (Hartree): 0.137267
Internal energy at 0 K (Hartree): -455.144802
Internal energy at 298.15 K (Hartree): -455.136092
Enthalpy at 298.15 K (Hartree): -455.135147
Free energy at 298.15 K (Hartree): -455.179028
Heat capacity at 298.15 K (cal/mol K): 31.769
Atomization energy at 0 K (kcal/mol): -1638.9769519021
Atomization energy at 298.15 K (kcal/mol): -1648.619882705
Atomization enthalpy at 298.15 K (kcal/mol): -1658.102171204
Atomization free energy at 298.15 K (kcal/mol): -1523.697901021