Molecule SMILES: CC(O)CC(=O)C#N
Rotational constants A, B, C (GHz): 3.3335, 1.36595, 1.11402
Dipole moment mu (Debye): 4.6189
Isotropic polarizability alpha (Bohr^3): 62.92
HOMO energy (Hartree): -0.2864
LUMO energy (Hartree): -0.0859
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1068.1866
Zero-point vibrational energy (Hartree): 0.116193
Internal energy at 0 K (Hartree): -399.818578
Internal energy at 298.15 K (Hartree): -399.809625
Enthalpy at 298.15 K (Hartree): -399.808681
Free energy at 298.15 K (Hartree): -399.852931
Heat capacity at 298.15 K (cal/mol K): 30.777
Atomization energy at 0 K (kcal/mol): -1487.0632980921
Atomization energy at 298.15 K (kcal/mol): -1494.77663872
Atomization enthalpy at 298.15 K (kcal/mol): -1503.074190227
Atomization free energy at 298.15 K (kcal/mol): -1387.984647064