Molecule SMILES: CC12CC3C(C13)C2=NO
Rotational constants A, B, C (GHz): 2.73819, 1.53278, 1.17721
Dipole moment mu (Debye): 1.5144
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1084.6395
Zero-point vibrational energy (Hartree): 0.147021
Internal energy at 0 K (Hartree): -401.859243
Internal energy at 298.15 K (Hartree): -401.851172
Enthalpy at 298.15 K (Hartree): -401.850228
Free energy at 298.15 K (Hartree): -401.891498
Heat capacity at 298.15 K (cal/mol K): 31.755
Atomization energy at 0 K (kcal/mol): -1745.0661334781
Atomization energy at 298.15 K (kcal/mol): -1755.9998502941
Atomization enthalpy at 298.15 K (kcal/mol): -1766.075762307
Atomization free energy at 298.15 K (kcal/mol): -1622.4289120631