Molecule SMILES: CC1(O)CN2C=NC=C12
Rotational constants A, B, C (GHz): 3.5619, 1.31622, 1.19432
Dipole moment mu (Debye): 2.8703
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1074.2092
Zero-point vibrational energy (Hartree): 0.137188
Internal energy at 0 K (Hartree): -418.008779
Internal energy at 298.15 K (Hartree): -418.00091
Enthalpy at 298.15 K (Hartree): -417.999965
Free energy at 298.15 K (Hartree): -418.041107
Heat capacity at 298.15 K (cal/mol K): 30.134
Atomization energy at 0 K (kcal/mol): -1690.297147958
Atomization energy at 298.15 K (kcal/mol): -1700.468441339
Atomization enthalpy at 298.15 K (kcal/mol): -1709.950729838
Atomization free energy at 298.15 K (kcal/mol): -1574.0831086671