Molecule SMILES: CC(CCO)C(=O)C#N
Rotational constants A, B, C (GHz): 3.68435, 0.75774, 0.67514
Dipole moment mu (Debye): 4.4756
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): -0.0852
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1623.694
Zero-point vibrational energy (Hartree): 0.144584
Internal energy at 0 K (Hartree): -439.101126
Internal energy at 298.15 K (Hartree): -439.090598
Enthalpy at 298.15 K (Hartree): -439.089654
Free energy at 298.15 K (Hartree): -439.138021
Heat capacity at 298.15 K (cal/mol K): 35.77
Atomization energy at 0 K (kcal/mol): -1760.1740401621
Atomization energy at 298.15 K (kcal/mol): -1769.565339856
Atomization enthalpy at 298.15 K (kcal/mol): -1779.6412518691
Atomization free energy at 298.15 K (kcal/mol): -1640.192436835