Molecule SMILES: CC12CC1C(CO2)=NO
Rotational constants A, B, C (GHz): 3.8641, 1.11406, 1.00226
Dipole moment mu (Debye): 0.8762
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1220.3986
Zero-point vibrational energy (Hartree): 0.146436
Internal energy at 0 K (Hartree): -439.037579
Internal energy at 298.15 K (Hartree): -439.029047
Enthalpy at 298.15 K (Hartree): -439.028103
Free energy at 298.15 K (Hartree): -439.070524
Heat capacity at 298.15 K (cal/mol K): 32.702
Atomization energy at 0 K (kcal/mol): -1720.2977257391
Atomization energy at 298.15 K (kcal/mol): -1730.9415333971
Atomization enthalpy at 298.15 K (kcal/mol): -1741.01744541
Atomization free energy at 298.15 K (kcal/mol): -1597.8374618621