Molecule SMILES: CCOC(=NC)C#C
Rotational constants A, B, C (GHz): 3.30004, 1.28598, 0.9416
Dipole moment mu (Debye): 0.4647
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1240.9585
Zero-point vibrational energy (Hartree): 0.138957
Internal energy at 0 K (Hartree): -363.832996
Internal energy at 298.15 K (Hartree): -363.823502
Enthalpy at 298.15 K (Hartree): -363.822557
Free energy at 298.15 K (Hartree): -363.867496
Heat capacity at 298.15 K (cal/mol K): 32.954
Atomization energy at 0 K (kcal/mol): -1632.443955703
Atomization energy at 298.15 K (kcal/mol): -1641.595546959
Atomization enthalpy at 298.15 K (kcal/mol): -1651.078462967
Atomization free energy at 298.15 K (kcal/mol): -1520.342610398