Molecule SMILES: CC12CCC1C(=N)O2
Rotational constants A, B, C (GHz): 3.28782, 2.09249, 1.57868
Dipole moment mu (Debye): 2.9839
Isotropic polarizability alpha (Bohr^3): 69.51
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 858.9368
Zero-point vibrational energy (Hartree): 0.142564
Internal energy at 0 K (Hartree): -363.858705
Internal energy at 298.15 K (Hartree): -363.851457
Enthalpy at 298.15 K (Hartree): -363.850513
Free energy at 298.15 K (Hartree): -363.889979
Heat capacity at 298.15 K (cal/mol K): 28.034
Atomization energy at 0 K (kcal/mol): -1648.5765845841
Atomization energy at 298.15 K (kcal/mol): -1659.1375610541
Atomization enthalpy at 298.15 K (kcal/mol): -1668.621104571
Atomization free energy at 298.15 K (kcal/mol): -1534.4508952451