Molecule SMILES: N=COC1CC11COC1
Rotational constants A, B, C (GHz): 4.41008, 0.86564, 0.79538
Dipole moment mu (Debye): 4.0913
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1440.7407
Zero-point vibrational energy (Hartree): 0.146517
Internal energy at 0 K (Hartree): -439.031374
Internal energy at 298.15 K (Hartree): -439.022566
Enthalpy at 298.15 K (Hartree): -439.021621
Free energy at 298.15 K (Hartree): -439.066018
Heat capacity at 298.15 K (cal/mol K): 31.337
Atomization energy at 0 K (kcal/mol): -1716.4040323941
Atomization energy at 298.15 K (kcal/mol): -1726.8746475681
Atomization enthalpy at 298.15 K (kcal/mol): -1736.949932072
Atomization free energy at 298.15 K (kcal/mol): -1595.009906308