Molecule SMILES: CC1C(COC=O)N1C
Rotational constants A, B, C (GHz): 3.3235, 0.85516, 0.79355
Dipole moment mu (Debye): 4.6423
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1502.2933
Zero-point vibrational energy (Hartree): 0.168465
Internal energy at 0 K (Hartree): -440.268242
Internal energy at 298.15 K (Hartree): -440.258055
Enthalpy at 298.15 K (Hartree): -440.257111
Free energy at 298.15 K (Hartree): -440.304645
Heat capacity at 298.15 K (cal/mol K): 35.494
Atomization energy at 0 K (kcal/mol): -1864.6982142921
Atomization energy at 298.15 K (kcal/mol): -1876.080600043
Atomization enthalpy at 298.15 K (kcal/mol): -1887.3425040661
Atomization free energy at 298.15 K (kcal/mol): -1731.036914765