Molecule SMILES: C1C2CCOC=NC12
Rotational constants A, B, C (GHz): 3.32562, 2.27545, 1.52279
Dipole moment mu (Debye): 2.255
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 838.6546
Zero-point vibrational energy (Hartree): 0.144928
Internal energy at 0 K (Hartree): -363.852065
Internal energy at 298.15 K (Hartree): -363.845379
Enthalpy at 298.15 K (Hartree): -363.844435
Free energy at 298.15 K (Hartree): -363.882919
Heat capacity at 298.15 K (cal/mol K): 26.15
Atomization energy at 0 K (kcal/mol): -1644.409924824
Atomization energy at 298.15 K (kcal/mol): -1655.323561352
Atomization enthalpy at 298.15 K (kcal/mol): -1664.807104869
Atomization free energy at 298.15 K (kcal/mol): -1530.0206817051