Molecule SMILES: CC12CC(CO1)N=CO2
Rotational constants A, B, C (GHz): 2.72374, 1.96385, 1.55479
Dipole moment mu (Debye): 1.9098
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 915.1557
Zero-point vibrational energy (Hartree): 0.15
Internal energy at 0 K (Hartree): -439.117685
Internal energy at 298.15 K (Hartree): -439.110584
Enthalpy at 298.15 K (Hartree): -439.10964
Free energy at 298.15 K (Hartree): -439.14876
Heat capacity at 298.15 K (cal/mol K): 28.848
Atomization energy at 0 K (kcal/mol): -1770.5649616931
Atomization energy at 298.15 K (kcal/mol): -1782.1067347301
Atomization enthalpy at 298.15 K (kcal/mol): -1792.1826467431
Atomization free energy at 298.15 K (kcal/mol): -1646.931255986