Molecule SMILES: CCC1CC2OC=NC12
Rotational constants A, B, C (GHz): 3.42293, 1.19622, 1.06643
Dipole moment mu (Debye): 1.477
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1208.6464
Zero-point vibrational energy (Hartree): 0.172613
Internal energy at 0 K (Hartree): -403.158611
Internal energy at 298.15 K (Hartree): -403.150501
Enthalpy at 298.15 K (Hartree): -403.149557
Free energy at 298.15 K (Hartree): -403.191708
Heat capacity at 298.15 K (cal/mol K): 30.982
Atomization energy at 0 K (kcal/mol): -1932.5796278761
Atomization energy at 298.15 K (kcal/mol): -1945.2659773291
Atomization enthalpy at 298.15 K (kcal/mol): -1956.527881352
Atomization free energy at 298.15 K (kcal/mol): -1797.0998072671