Molecule SMILES: N=COC1COC2CC12
Rotational constants A, B, C (GHz): 4.07661, 1.01432, 0.90029
Dipole moment mu (Debye): 3.1511
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1295.3498
Zero-point vibrational energy (Hartree): 0.148308
Internal energy at 0 K (Hartree): -439.061198
Internal energy at 298.15 K (Hartree): -439.053033
Enthalpy at 298.15 K (Hartree): -439.052089
Free energy at 298.15 K (Hartree): -439.095072
Heat capacity at 298.15 K (cal/mol K): 30.121
Atomization energy at 0 K (kcal/mol): -1735.11886081
Atomization energy at 298.15 K (kcal/mol): -1745.9929642711
Atomization enthalpy at 298.15 K (kcal/mol): -1756.068876284
Atomization free energy at 298.15 K (kcal/mol): -1613.2415527941