Molecule SMILES: C1COC(=O)N1
Rotational constants A, B, C (GHz): 7.85701, 3.72703, 2.64004
Dipole moment mu (Debye): 4.8739
Isotropic polarizability alpha (Bohr^3): 42.52
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.052
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 473.1926
Zero-point vibrational energy (Hartree): 0.087482
Internal energy at 0 K (Hartree): -322.47672
Internal energy at 298.15 K (Hartree): -322.471693
Enthalpy at 298.15 K (Hartree): -322.470748
Free energy at 298.15 K (Hartree): -322.505169
Heat capacity at 298.15 K (cal/mol K): 17.739
Atomization energy at 0 K (kcal/mol): -1080.58304818
Atomization energy at 298.15 K (kcal/mol): -1087.204523148
Atomization enthalpy at 298.15 K (kcal/mol): -1093.130718144
Atomization free energy at 298.15 K (kcal/mol): -1009.424782598