Molecule SMILES: CC1OC=NC2CC12O
Rotational constants A, B, C (GHz): 2.27077, 1.95538, 1.26654
Dipole moment mu (Debye): 2.8269
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1014.9827
Zero-point vibrational energy (Hartree): 0.147675
Internal energy at 0 K (Hartree): -439.082096
Internal energy at 298.15 K (Hartree): -439.073885
Enthalpy at 298.15 K (Hartree): -439.072941
Free energy at 298.15 K (Hartree): -439.114481
Heat capacity at 298.15 K (cal/mol K): 31.935
Atomization energy at 0 K (kcal/mol): -1748.232543892
Atomization energy at 298.15 K (kcal/mol): -1759.077781939
Atomization enthalpy at 298.15 K (kcal/mol): -1769.153693952
Atomization free energy at 298.15 K (kcal/mol): -1625.420874975