Molecule SMILES: N=C1OCC11CN1
Rotational constants A, B, C (GHz): 4.45537, 2.77889, 1.97865
Dipole moment mu (Debye): 1.402
Isotropic polarizability alpha (Bohr^3): 55.86
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 647.0292
Zero-point vibrational energy (Hartree): 0.103161
Internal energy at 0 K (Hartree): -340.600021
Internal energy at 298.15 K (Hartree): -340.594014
Enthalpy at 298.15 K (Hartree): -340.59307
Free energy at 298.15 K (Hartree): -340.629822
Heat capacity at 298.15 K (cal/mol K): 22.242
Atomization energy at 0 K (kcal/mol): -1241.836545946
Atomization energy at 298.15 K (kcal/mol): -1249.620795091
Atomization enthalpy at 298.15 K (kcal/mol): -1256.732982097
Atomization free energy at 298.15 K (kcal/mol): -1155.661989994