Molecule SMILES: COC(=O)CN
Rotational constants A, B, C (GHz): 9.70719, 2.14704, 1.81406
Dipole moment mu (Debye): 1.6419
Isotropic polarizability alpha (Bohr^3): 46.49
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 669.5959
Zero-point vibrational energy (Hartree): 0.107439
Internal energy at 0 K (Hartree): -323.652284
Internal energy at 298.15 K (Hartree): -323.644911
Enthalpy at 298.15 K (Hartree): -323.643967
Free energy at 298.15 K (Hartree): -323.684119
Heat capacity at 298.15 K (cal/mol K): 23.834
Atomization energy at 0 K (kcal/mol): -1190.408418342
Atomization energy at 298.15 K (kcal/mol): -1197.334862684
Atomization enthalpy at 298.15 K (kcal/mol): -1204.447677199
Atomization free energy at 298.15 K (kcal/mol): -1108.003936462