Molecule SMILES: CC1(CNC1=O)OC=N
Rotational constants A, B, C (GHz): 2.57606, 1.2622, 1.11399
Dipole moment mu (Debye): 3.6265
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1162.9716
Zero-point vibrational energy (Hartree): 0.134836
Internal energy at 0 K (Hartree): -455.160555
Internal energy at 298.15 K (Hartree): -455.151428
Enthalpy at 298.15 K (Hartree): -455.150484
Free energy at 298.15 K (Hartree): -455.19471
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -1648.862101179
Atomization energy at 298.15 K (kcal/mol): -1658.243360729
Atomization enthalpy at 298.15 K (kcal/mol): -1667.726276737
Atomization free energy at 298.15 K (kcal/mol): -1533.538497159