Molecule SMILES: CC1=CCOC=NCC1
Rotational constants A, B, C (GHz): 2.47672, 1.45185, 1.07435
Dipole moment mu (Debye): 2.3061
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1187.3721
Zero-point vibrational energy (Hartree): 0.17261
Internal energy at 0 K (Hartree): -403.150705
Internal energy at 298.15 K (Hartree): -403.142152
Enthalpy at 298.15 K (Hartree): -403.141208
Free energy at 298.15 K (Hartree): -403.183951
Heat capacity at 298.15 K (cal/mol K): 32.581
Atomization energy at 0 K (kcal/mol): -1927.6185417221
Atomization energy at 298.15 K (kcal/mol): -1940.026904688
Atomization enthalpy at 298.15 K (kcal/mol): -1951.288808711
Atomization free energy at 298.15 K (kcal/mol): -1792.232219954