Molecule SMILES: CCOC(=N)C#CCC
Rotational constants A, B, C (GHz): 4.69048, 0.57372, 0.51813
Dipole moment mu (Debye): 1.9446
Isotropic polarizability alpha (Bohr^3): 89.84
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 2184.6583
Zero-point vibrational energy (Hartree): 0.168815
Internal energy at 0 K (Hartree): -403.139526
Internal energy at 298.15 K (Hartree): -403.128732
Enthalpy at 298.15 K (Hartree): -403.127788
Free energy at 298.15 K (Hartree): -403.177019
Heat capacity at 298.15 K (cal/mol K): 37.097
Atomization energy at 0 K (kcal/mol): -1920.603618611
Atomization energy at 298.15 K (kcal/mol): -1931.605733908
Atomization enthalpy at 298.15 K (kcal/mol): -1942.867637931
Atomization free energy at 298.15 K (kcal/mol): -1787.882327566