Molecule SMILES: O=C1OCC11NC1C#N
Rotational constants A, B, C (GHz): 2.89692, 1.35516, 1.08099
Dipole moment mu (Debye): 7.1466
Isotropic polarizability alpha (Bohr^3): 63.98
HOMO energy (Hartree): -0.2872
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1071.2248
Zero-point vibrational energy (Hartree): 0.08938
Internal energy at 0 K (Hartree): -452.735421
Internal energy at 298.15 K (Hartree): -452.727853
Enthalpy at 298.15 K (Hartree): -452.726909
Free energy at 298.15 K (Hartree): -452.768044
Heat capacity at 298.15 K (cal/mol K): 27.11
Atomization energy at 0 K (kcal/mol): -1382.771929801
Atomization energy at 298.15 K (kcal/mol): -1389.577264906
Atomization enthalpy at 298.15 K (kcal/mol): -1396.688196894
Atomization free energy at 298.15 K (kcal/mol): -1293.228905537