Molecule SMILES: C1CC12CC(=NO)CO2
Rotational constants A, B, C (GHz): 4.43713, 1.01009, 0.92154
Dipole moment mu (Debye): 0.8673
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1283.5621
Zero-point vibrational energy (Hartree): 0.146866
Internal energy at 0 K (Hartree): -439.032447
Internal energy at 298.15 K (Hartree): -439.024135
Enthalpy at 298.15 K (Hartree): -439.023191
Free energy at 298.15 K (Hartree): -439.065501
Heat capacity at 298.15 K (cal/mol K): 31.988
Atomization energy at 0 K (kcal/mol): -1717.077349551
Atomization energy at 298.15 K (kcal/mol): -1727.859209189
Atomization enthalpy at 298.15 K (kcal/mol): -1737.935121202
Atomization free energy at 298.15 K (kcal/mol): -1594.685484155