Molecule SMILES: CCC(O)C(=O)N(C)C
Rotational constants A, B, C (GHz): 2.5481, 1.06894, 0.84449
Dipole moment mu (Debye): 4.1475
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1464.473
Zero-point vibrational energy (Hartree): 0.192059
Internal energy at 0 K (Hartree): -441.518582
Internal energy at 298.15 K (Hartree): -441.507531
Enthalpy at 298.15 K (Hartree): -441.506586
Free energy at 298.15 K (Hartree): -441.555012
Heat capacity at 298.15 K (cal/mol K): 39.101
Atomization energy at 0 K (kcal/mol): -2021.4461974381
Atomization energy at 298.15 K (kcal/mol): -2034.063520901
Atomization enthalpy at 298.15 K (kcal/mol): -2046.5107894251
Atomization free energy at 298.15 K (kcal/mol): -1874.430878882