Molecule SMILES: N=COC1CC2OC12
Rotational constants A, B, C (GHz): 6.32009, 1.17551, 1.1052
Dipole moment mu (Debye): 4.8606
Isotropic polarizability alpha (Bohr^3): 64.09
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1060.8609
Zero-point vibrational energy (Hartree): 0.118094
Internal energy at 0 K (Hartree): -399.744431
Internal energy at 298.15 K (Hartree): -399.737112
Enthalpy at 298.15 K (Hartree): -399.736168
Free energy at 298.15 K (Hartree): -399.777255
Heat capacity at 298.15 K (cal/mol K): 26.112
Atomization energy at 0 K (kcal/mol): -1440.5353882691
Atomization energy at 298.15 K (kcal/mol): -1449.274078603
Atomization enthalpy at 298.15 K (kcal/mol): -1457.57163011
Atomization free energy at 298.15 K (kcal/mol): -1340.49727598