Molecule SMILES: CC(C)C(O)CC(N)=O
Rotational constants A, B, C (GHz): 3.14677, 0.8308, 0.76504
Dipole moment mu (Debye): 3.5977
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1588.559
Zero-point vibrational energy (Hartree): 0.192329
Internal energy at 0 K (Hartree): -441.530787
Internal energy at 298.15 K (Hartree): -441.519919
Enthalpy at 298.15 K (Hartree): -441.518974
Free energy at 298.15 K (Hartree): -441.567136
Heat capacity at 298.15 K (cal/mol K): 39.912
Atomization energy at 0 K (kcal/mol): -2029.1049447831
Atomization energy at 298.15 K (kcal/mol): -2041.8371023931
Atomization enthalpy at 298.15 K (kcal/mol): -2054.2843709171
Atomization free energy at 298.15 K (kcal/mol): -1882.0387979981