Molecule SMILES: COCC1CC(=O)N1C
Rotational constants A, B, C (GHz): 3.37848, 0.94727, 0.80085
Dipole moment mu (Debye): 4.0852
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1464.1123
Zero-point vibrational energy (Hartree): 0.16938
Internal energy at 0 K (Hartree): -440.298977
Internal energy at 298.15 K (Hartree): -440.288889
Enthalpy at 298.15 K (Hartree): -440.287945
Free energy at 298.15 K (Hartree): -440.334879
Heat capacity at 298.15 K (cal/mol K): 34.812
Atomization energy at 0 K (kcal/mol): -1883.9847034071
Atomization energy at 298.15 K (kcal/mol): -1895.429212549
Atomization enthalpy at 298.15 K (kcal/mol): -1906.691116572
Atomization free energy at 298.15 K (kcal/mol): -1750.0090218711