Molecule SMILES: CC1C2COC=NCC12
Rotational constants A, B, C (GHz): 2.90732, 1.41806, 1.15154
Dipole moment mu (Debye): 2.5479
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1125.8594
Zero-point vibrational energy (Hartree): 0.173378
Internal energy at 0 K (Hartree): -403.138427
Internal energy at 298.15 K (Hartree): -403.130307
Enthalpy at 298.15 K (Hartree): -403.129363
Free energy at 298.15 K (Hartree): -403.170887
Heat capacity at 298.15 K (cal/mol K): 31.579
Atomization energy at 0 K (kcal/mol): -1919.91398622
Atomization energy at 298.15 K (kcal/mol): -1932.594060583
Atomization enthalpy at 298.15 K (kcal/mol): -1943.855964606
Atomization free energy at 298.15 K (kcal/mol): -1784.034442378