Molecule SMILES: CC#CCOC(=O)CN
Rotational constants A, B, C (GHz): 5.99986, 0.55018, 0.51005
Dipole moment mu (Debye): 2.2854
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 2133.2776
Zero-point vibrational energy (Hartree): 0.144853
Internal energy at 0 K (Hartree): -439.08505
Internal energy at 298.15 K (Hartree): -439.073953
Enthalpy at 298.15 K (Hartree): -439.073009
Free energy at 298.15 K (Hartree): -439.124938
Heat capacity at 298.15 K (cal/mol K): 36.092
Atomization energy at 0 K (kcal/mol): -1750.0862054781
Atomization energy at 298.15 K (kcal/mol): -1759.1204525511
Atomization enthalpy at 298.15 K (kcal/mol): -1769.1963645641
Atomization free energy at 298.15 K (kcal/mol): -1631.982736588