Molecule SMILES: CC12CC(O)C1N=CO2
Rotational constants A, B, C (GHz): 2.57561, 1.74872, 1.30198
Dipole moment mu (Debye): 2.2825
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1007.6337
Zero-point vibrational energy (Hartree): 0.148235
Internal energy at 0 K (Hartree): -439.093877
Internal energy at 298.15 K (Hartree): -439.086008
Enthalpy at 298.15 K (Hartree): -439.085064
Free energy at 298.15 K (Hartree): -439.126054
Heat capacity at 298.15 K (cal/mol K): 30.832
Atomization energy at 0 K (kcal/mol): -1755.6252274211
Atomization energy at 298.15 K (kcal/mol): -1766.685073546
Atomization enthalpy at 298.15 K (kcal/mol): -1776.760985559
Atomization free energy at 298.15 K (kcal/mol): -1632.683036632