Molecule SMILES: COC(=O)C1(COC1)N
Rotational constants A, B, C (GHz): 3.08925, 1.16728, 1.03674
Dipole moment mu (Debye): 3.3493
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1216.0482
Zero-point vibrational energy (Hartree): 0.146356
Internal energy at 0 K (Hartree): -476.217031
Internal energy at 298.15 K (Hartree): -476.207423
Enthalpy at 298.15 K (Hartree): -476.206479
Free energy at 298.15 K (Hartree): -476.252832
Heat capacity at 298.15 K (cal/mol K): 33.501
Atomization energy at 0 K (kcal/mol): -1696.2296180441
Atomization energy at 298.15 K (kcal/mol): -1706.197598509
Atomization enthalpy at 298.15 K (kcal/mol): -1716.273510522
Atomization free energy at 298.15 K (kcal/mol): -1575.305496199