Molecule SMILES: CC1COC(=N)O1
Rotational constants A, B, C (GHz): 5.19758, 2.38047, 1.91572
Dipole moment mu (Debye): 4.3275
Isotropic polarizability alpha (Bohr^3): 54.71
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 686.5178
Zero-point vibrational energy (Hartree): 0.114565
Internal energy at 0 K (Hartree): -361.740062
Internal energy at 298.15 K (Hartree): -361.733629
Enthalpy at 298.15 K (Hartree): -361.732685
Free energy at 298.15 K (Hartree): -361.770605
Heat capacity at 298.15 K (cal/mol K): 23.283
Atomization energy at 0 K (kcal/mol): -1341.6418523961
Atomization energy at 298.15 K (kcal/mol): -1350.047335451
Atomization enthalpy at 298.15 K (kcal/mol): -1357.752518462
Atomization free energy at 298.15 K (kcal/mol): -1249.299510483