Molecule SMILES: N=COC1C2COCC12
Rotational constants A, B, C (GHz): 3.12923, 1.22, 1.14388
Dipole moment mu (Debye): 4.3421
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1145.4023
Zero-point vibrational energy (Hartree): 0.148512
Internal energy at 0 K (Hartree): -439.060622
Internal energy at 298.15 K (Hartree): -439.052492
Enthalpy at 298.15 K (Hartree): -439.051548
Free energy at 298.15 K (Hartree): -439.09415
Heat capacity at 298.15 K (cal/mol K): 29.753
Atomization energy at 0 K (kcal/mol): -1734.7574156261
Atomization energy at 298.15 K (kcal/mol): -1745.653481902
Atomization enthalpy at 298.15 K (kcal/mol): -1755.729393915
Atomization free energy at 298.15 K (kcal/mol): -1612.662989496