Molecule SMILES: CC12CC1(O)COC=N2
Rotational constants A, B, C (GHz): 2.459, 1.83924, 1.28202
Dipole moment mu (Debye): 2.4729
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1010.7473
Zero-point vibrational energy (Hartree): 0.147447
Internal energy at 0 K (Hartree): -439.081475
Internal energy at 298.15 K (Hartree): -439.073152
Enthalpy at 298.15 K (Hartree): -439.072207
Free energy at 298.15 K (Hartree): -439.113806
Heat capacity at 298.15 K (cal/mol K): 32.295
Atomization energy at 0 K (kcal/mol): -1747.8428608031
Atomization energy at 298.15 K (kcal/mol): -1758.617817842
Atomization enthalpy at 298.15 K (kcal/mol): -1768.693102346
Atomization free energy at 298.15 K (kcal/mol): -1624.9973064