Molecule SMILES: CC1OC2=NCC(C)C12
Rotational constants A, B, C (GHz): 2.52489, 1.67618, 1.21615
Dipole moment mu (Debye): 3.8307
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1086.5068
Zero-point vibrational energy (Hartree): 0.171897
Internal energy at 0 K (Hartree): -403.134245
Internal energy at 298.15 K (Hartree): -403.125986
Enthalpy at 298.15 K (Hartree): -403.125042
Free energy at 298.15 K (Hartree): -403.166827
Heat capacity at 298.15 K (cal/mol K): 32.236
Atomization energy at 0 K (kcal/mol): -1917.289743582
Atomization energy at 298.15 K (kcal/mol): -1929.882594194
Atomization enthalpy at 298.15 K (kcal/mol): -1941.144498217
Atomization free energy at 298.15 K (kcal/mol): -1781.486755838