Molecule SMILES: CC1C2COC(=N)C12
Rotational constants A, B, C (GHz): 3.12431, 2.06688, 1.7674
Dipole moment mu (Debye): 3.2072
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 830.3662
Zero-point vibrational energy (Hartree): 0.144123
Internal energy at 0 K (Hartree): -363.874741
Internal energy at 298.15 K (Hartree): -363.867674
Enthalpy at 298.15 K (Hartree): -363.86673
Free energy at 298.15 K (Hartree): -363.90586
Heat capacity at 298.15 K (cal/mol K): 27.225
Atomization energy at 0 K (kcal/mol): -1658.639318908
Atomization energy at 298.15 K (kcal/mol): -1669.3138745071
Atomization enthalpy at 298.15 K (kcal/mol): -1678.797418024
Atomization free energy at 298.15 K (kcal/mol): -1544.4163656741