Molecule SMILES: CCC1C2OC=NC12
Rotational constants A, B, C (GHz): 3.8722, 1.70828, 1.60834
Dipole moment mu (Debye): 1.503
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 880.7476
Zero-point vibrational energy (Hartree): 0.143566
Internal energy at 0 K (Hartree): -363.859043
Internal energy at 298.15 K (Hartree): -363.851897
Enthalpy at 298.15 K (Hartree): -363.850953
Free energy at 298.15 K (Hartree): -363.890857
Heat capacity at 298.15 K (cal/mol K): 26.862
Atomization energy at 0 K (kcal/mol): -1648.788682626
Atomization energy at 298.15 K (kcal/mol): -1659.4136650141
Atomization enthalpy at 298.15 K (kcal/mol): -1668.897208531
Atomization free energy at 298.15 K (kcal/mol): -1535.001848147