Molecule SMILES: CC(=O)C(CCO)C#N
Rotational constants A, B, C (GHz): 2.35191, 0.99146, 0.73442
Dipole moment mu (Debye): 1.4201
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1513.8516
Zero-point vibrational energy (Hartree): 0.144367
Internal energy at 0 K (Hartree): -439.113181
Internal energy at 298.15 K (Hartree): -439.102611
Enthalpy at 298.15 K (Hartree): -439.101667
Free energy at 298.15 K (Hartree): -439.150408
Heat capacity at 298.15 K (cal/mol K): 35.873
Atomization energy at 0 K (kcal/mol): -1767.7386611571
Atomization energy at 298.15 K (kcal/mol): -1777.1036054731
Atomization enthalpy at 298.15 K (kcal/mol): -1787.179517486
Atomization free energy at 298.15 K (kcal/mol): -1647.9653908181