Molecule SMILES: O=CC12CC(C1)N=CO2
Rotational constants A, B, C (GHz): 3.69919, 1.47527, 1.25691
Dipole moment mu (Debye): 0.5948
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 980.1093
Zero-point vibrational energy (Hartree): 0.12527
Internal energy at 0 K (Hartree): -437.884827
Internal energy at 298.15 K (Hartree): -437.8777
Enthalpy at 298.15 K (Hartree): -437.876756
Free energy at 298.15 K (Hartree): -437.91668
Heat capacity at 298.15 K (cal/mol K): 27.483
Atomization energy at 0 K (kcal/mol): -1624.787090885
Atomization energy at 298.15 K (kcal/mol): -1634.5354432
Atomization enthalpy at 298.15 K (kcal/mol): -1643.425363203
Atomization free energy at 298.15 K (kcal/mol): -1515.012548952