Molecule SMILES: CC(=O)C#CCOC=N
Rotational constants A, B, C (GHz): 3.77379, 0.63888, 0.55808
Dipole moment mu (Debye): 4.6175
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1909.5152
Zero-point vibrational energy (Hartree): 0.120773
Internal energy at 0 K (Hartree): -437.861779
Internal energy at 298.15 K (Hartree): -437.851523
Enthalpy at 298.15 K (Hartree): -437.850579
Free energy at 298.15 K (Hartree): -437.899858
Heat capacity at 298.15 K (cal/mol K): 33.534
Atomization energy at 0 K (kcal/mol): -1610.3242634531
Atomization energy at 298.15 K (kcal/mol): -1618.1091401071
Atomization enthalpy at 298.15 K (kcal/mol): -1626.99906011
Atomization free energy at 298.15 K (kcal/mol): -1504.4565925541