Molecule SMILES: COC=NC1CC(=O)C1
Rotational constants A, B, C (GHz): 8.27279, 0.58891, 0.57251
Dipole moment mu (Debye): 5.1688
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1896.3464
Zero-point vibrational energy (Hartree): 0.144726
Internal energy at 0 K (Hartree): -439.083851
Internal energy at 298.15 K (Hartree): -439.074314
Enthalpy at 298.15 K (Hartree): -439.07337
Free energy at 298.15 K (Hartree): -439.11976
Heat capacity at 298.15 K (cal/mol K): 33.178
Atomization energy at 0 K (kcal/mol): -1749.333822187
Atomization energy at 298.15 K (kcal/mol): -1759.3469833
Atomization enthalpy at 298.15 K (kcal/mol): -1769.422895313
Atomization free energy at 298.15 K (kcal/mol): -1628.733494986