Molecule SMILES: CC1COC(=O)N1
Rotational constants A, B, C (GHz): 5.13436, 2.31829, 1.88877
Dipole moment mu (Debye): 5.0028
Isotropic polarizability alpha (Bohr^3): 53.3
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 690.2779
Zero-point vibrational energy (Hartree): 0.115264
Internal energy at 0 K (Hartree): -361.770383
Internal energy at 298.15 K (Hartree): -361.763991
Enthalpy at 298.15 K (Hartree): -361.763047
Free energy at 298.15 K (Hartree): -361.800705
Heat capacity at 298.15 K (cal/mol K): 23.395
Atomization energy at 0 K (kcal/mol): -1360.668552785
Atomization energy at 298.15 K (kcal/mol): -1369.099763709
Atomization enthalpy at 298.15 K (kcal/mol): -1376.80494672
Atomization free energy at 298.15 K (kcal/mol): -1268.187531383