Molecule SMILES: CC(O)C#CCOC=N
Rotational constants A, B, C (GHz): 3.16024, 0.65085, 0.57304
Dipole moment mu (Debye): 2.5938
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1912.2502
Zero-point vibrational energy (Hartree): 0.144707
Internal energy at 0 K (Hartree): -439.04264
Internal energy at 298.15 K (Hartree): -439.03201
Enthalpy at 298.15 K (Hartree): -439.031066
Free energy at 298.15 K (Hartree): -439.081045
Heat capacity at 298.15 K (cal/mol K): 35.977
Atomization energy at 0 K (kcal/mol): -1723.4735487881
Atomization energy at 298.15 K (kcal/mol): -1732.800842564
Atomization enthalpy at 298.15 K (kcal/mol): -1742.876754577
Atomization free energy at 298.15 K (kcal/mol): -1604.4394840511