Molecule SMILES: CCOC(=O)C1CN1
Rotational constants A, B, C (GHz): 6.19322, 1.02048, 0.94456
Dipole moment mu (Debye): 2.3055
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1257.5501
Zero-point vibrational energy (Hartree): 0.141927
Internal energy at 0 K (Hartree): -401.011658
Internal energy at 298.15 K (Hartree): -401.003167
Enthalpy at 298.15 K (Hartree): -401.002223
Free energy at 298.15 K (Hartree): -401.045526
Heat capacity at 298.15 K (cal/mol K): 29.566
Atomization energy at 0 K (kcal/mol): -1607.8801158981
Atomization energy at 298.15 K (kcal/mol): -1617.660471172
Atomization enthalpy at 298.15 K (kcal/mol): -1627.144014689
Atomization free energy at 298.15 K (kcal/mol): -1495.126161233