Molecule SMILES: CC12CC1COC=N2
Rotational constants A, B, C (GHz): 3.67355, 2.08618, 1.63857
Dipole moment mu (Debye): 1.9754
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 830.485
Zero-point vibrational energy (Hartree): 0.143563
Internal energy at 0 K (Hartree): -363.866211
Internal energy at 298.15 K (Hartree): -363.859141
Enthalpy at 298.15 K (Hartree): -363.858196
Free energy at 298.15 K (Hartree): -363.89718
Heat capacity at 298.15 K (cal/mol K): 27.376
Atomization energy at 0 K (kcal/mol): -1653.2866671381
Atomization energy at 298.15 K (kcal/mol): -1663.9593402101
Atomization enthalpy at 298.15 K (kcal/mol): -1673.442256218
Atomization free energy at 298.15 K (kcal/mol): -1538.969587554