Molecule SMILES: N=COC1COC1=O
Rotational constants A, B, C (GHz): 4.35591, 1.39846, 1.11622
Dipole moment mu (Debye): 3.0929
Isotropic polarizability alpha (Bohr^3): 56.61
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 997.7279
Zero-point vibrational energy (Hartree): 0.094908
Internal energy at 0 K (Hartree): -435.742265
Internal energy at 298.15 K (Hartree): -435.734762
Enthalpy at 298.15 K (Hartree): -435.733817
Free energy at 298.15 K (Hartree): -435.775572
Heat capacity at 298.15 K (cal/mol K): 25.201
Atomization energy at 0 K (kcal/mol): -1302.842970926
Atomization energy at 298.15 K (kcal/mol): -1309.688466607
Atomization enthalpy at 298.15 K (kcal/mol): -1316.799398595
Atomization free energy at 298.15 K (kcal/mol): -1216.222883584