Molecule SMILES: CC1(C(=O)COC=N1)C
Rotational constants A, B, C (GHz): 2.2785, 1.72998, 1.27491
Dipole moment mu (Debye): 1.3365
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1047.8166
Zero-point vibrational energy (Hartree): 0.146526
Internal energy at 0 K (Hartree): -439.11649
Internal energy at 298.15 K (Hartree): -439.107556
Enthalpy at 298.15 K (Hartree): -439.106611
Free energy at 298.15 K (Hartree): -439.150722
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -1769.815088438
Atomization energy at 298.15 K (kcal/mol): -1780.206637478
Atomization enthalpy at 298.15 K (kcal/mol): -1790.281921982
Atomization free energy at 298.15 K (kcal/mol): -1648.162428644