Molecule SMILES: CC1C2(C)OC(=N)C12O
Rotational constants A, B, C (GHz): 1.9043, 1.57274, 1.49182
Dipole moment mu (Debye): 2.5928
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1073.2025
Zero-point vibrational energy (Hartree): 0.145166
Internal energy at 0 K (Hartree): -439.061502
Internal energy at 298.15 K (Hartree): -439.052181
Enthalpy at 298.15 K (Hartree): -439.051237
Free energy at 298.15 K (Hartree): -439.095033
Heat capacity at 298.15 K (cal/mol K): 34.623
Atomization energy at 0 K (kcal/mol): -1735.3096235461
Atomization energy at 298.15 K (kcal/mol): -1745.458326603
Atomization enthalpy at 298.15 K (kcal/mol): -1755.5342386161
Atomization free energy at 298.15 K (kcal/mol): -1613.217079943