Molecule SMILES: O=CC(=O)OCC1CN1
Rotational constants A, B, C (GHz): 4.16403, 0.88516, 0.81604
Dipole moment mu (Debye): 2.4198
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0901
HOMO-LUMO gap (Hartree): 0.1634
Electronic spatial extent r2 (Bohr^2): 1393.5753
Zero-point vibrational energy (Hartree): 0.1231
Internal energy at 0 K (Hartree): -475.017245
Internal energy at 298.15 K (Hartree): -475.008393
Enthalpy at 298.15 K (Hartree): -475.007449
Free energy at 298.15 K (Hartree): -475.052036
Heat capacity at 298.15 K (cal/mol K): 30.61
Atomization energy at 0 K (kcal/mol): -1571.2047248841
Atomization energy at 298.15 K (kcal/mol): -1579.8699966651
Atomization enthalpy at 298.15 K (kcal/mol): -1588.759916668
Atomization free energy at 298.15 K (kcal/mol): -1463.017780721