Molecule SMILES: CCOC(=N)C#CC#C
Rotational constants A, B, C (GHz): 4.69308, 0.61741, 0.54936
Dipole moment mu (Debye): 0.8718
Isotropic polarizability alpha (Bohr^3): 93.68
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1948.3512
Zero-point vibrational energy (Hartree): 0.121541
Internal energy at 0 K (Hartree): -400.70228
Internal energy at 298.15 K (Hartree): -400.692461
Enthalpy at 298.15 K (Hartree): -400.691517
Free energy at 298.15 K (Hartree): -400.737856
Heat capacity at 298.15 K (cal/mol K): 34.464
Atomization energy at 0 K (kcal/mol): -1646.913058225
Atomization energy at 298.15 K (kcal/mol): -1654.972783821
Atomization enthalpy at 298.15 K (kcal/mol): -1663.862703824
Atomization free energy at 298.15 K (kcal/mol): -1539.730755971