Molecule SMILES: CCC1(C)OC=NC1C
Rotational constants A, B, C (GHz): 2.32985, 1.40886, 1.20473
Dipole moment mu (Debye): 1.8156
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1191.1932
Zero-point vibrational energy (Hartree): 0.193593
Internal energy at 0 K (Hartree): -404.381239
Internal energy at 298.15 K (Hartree): -404.371582
Enthalpy at 298.15 K (Hartree): -404.370638
Free energy at 298.15 K (Hartree): -404.41588
Heat capacity at 298.15 K (cal/mol K): 36.428
Atomization energy at 0 K (kcal/mol): -2071.9380816141
Atomization energy at 298.15 K (kcal/mol): -2085.430780132
Atomization enthalpy at 298.15 K (kcal/mol): -2097.878676165
Atomization free energy at 298.15 K (kcal/mol): -1924.0561731291