Molecule SMILES: CC1OC=NC2CC12
Rotational constants A, B, C (GHz): 3.37821, 2.28418, 1.57939
Dipole moment mu (Debye): 2.2604
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 831.412
Zero-point vibrational energy (Hartree): 0.143857
Internal energy at 0 K (Hartree): -363.866486
Internal energy at 298.15 K (Hartree): -363.859519
Enthalpy at 298.15 K (Hartree): -363.858575
Free energy at 298.15 K (Hartree): -363.89755
Heat capacity at 298.15 K (cal/mol K): 26.992
Atomization energy at 0 K (kcal/mol): -1653.459232113
Atomization energy at 298.15 K (kcal/mol): -1664.196538612
Atomization enthalpy at 298.15 K (kcal/mol): -1673.680082129
Atomization free energy at 298.15 K (kcal/mol): -1539.201765884