Molecule SMILES: N=COC12CC1OC2
Rotational constants A, B, C (GHz): 6.01566, 1.25739, 1.15865
Dipole moment mu (Debye): 2.73
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1015.4488
Zero-point vibrational energy (Hartree): 0.118001
Internal energy at 0 K (Hartree): -399.736396
Internal energy at 298.15 K (Hartree): -399.729102
Enthalpy at 298.15 K (Hartree): -399.728157
Free energy at 298.15 K (Hartree): -399.768535
Heat capacity at 298.15 K (cal/mol K): 26.544
Atomization energy at 0 K (kcal/mol): -1435.493353454
Atomization energy at 298.15 K (kcal/mol): -1444.247731513
Atomization enthalpy at 298.15 K (kcal/mol): -1452.544655511
Atomization free energy at 298.15 K (kcal/mol): -1335.0253975