Molecule SMILES: CC12CC3C1C2OC3=N
Rotational constants A, B, C (GHz): 4.0774, 1.38564, 1.2479
Dipole moment mu (Debye): 3.2917
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1044.3734
Zero-point vibrational energy (Hartree): 0.149349
Internal energy at 0 K (Hartree): -401.939499
Internal energy at 298.15 K (Hartree): -401.932233
Enthalpy at 298.15 K (Hartree): -401.931289
Free energy at 298.15 K (Hartree): -401.970888
Heat capacity at 298.15 K (cal/mol K): 29.3
Atomization energy at 0 K (kcal/mol): -1795.4274957821
Atomization energy at 298.15 K (kcal/mol): -1806.8663573431
Atomization enthalpy at 298.15 K (kcal/mol): -1816.942269356
Atomization free energy at 298.15 K (kcal/mol): -1672.2468515731