Molecule SMILES: OC(COC=O)C1CN1
Rotational constants A, B, C (GHz): 4.87156, 0.73607, 0.6751
Dipole moment mu (Debye): 4.0384
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1613.6328
Zero-point vibrational energy (Hartree): 0.146047
Internal energy at 0 K (Hartree): -476.201508
Internal energy at 298.15 K (Hartree): -476.19193
Enthalpy at 298.15 K (Hartree): -476.190985
Free energy at 298.15 K (Hartree): -476.237059
Heat capacity at 298.15 K (cal/mol K): 33.487
Atomization energy at 0 K (kcal/mol): -1686.4887958371
Atomization energy at 298.15 K (kcal/mol): -1696.475601572
Atomization enthalpy at 298.15 K (kcal/mol): -1706.550886076
Atomization free energy at 298.15 K (kcal/mol): -1565.407796742