Molecule SMILES: COC1(COC1)C(=O)N
Rotational constants A, B, C (GHz): 2.09624, 1.75138, 1.1642
Dipole moment mu (Debye): 2.0735
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1089.379
Zero-point vibrational energy (Hartree): 0.146584
Internal energy at 0 K (Hartree): -476.214427
Internal energy at 298.15 K (Hartree): -476.20527
Enthalpy at 298.15 K (Hartree): -476.204326
Free energy at 298.15 K (Hartree): -476.248275
Heat capacity at 298.15 K (cal/mol K): 33.691
Atomization energy at 0 K (kcal/mol): -1694.5955846081
Atomization energy at 298.15 K (kcal/mol): -1704.846571632
Atomization enthalpy at 298.15 K (kcal/mol): -1714.922483645
Atomization free energy at 298.15 K (kcal/mol): -1572.445937686