Molecule SMILES: N=COC1COC1C#C
Rotational constants A, B, C (GHz): 2.41682, 1.30307, 0.92617
Dipole moment mu (Debye): 3.0095
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1237.1916
Zero-point vibrational energy (Hartree): 0.122038
Internal energy at 0 K (Hartree): -437.812498
Internal energy at 298.15 K (Hartree): -437.803455
Enthalpy at 298.15 K (Hartree): -437.802511
Free energy at 298.15 K (Hartree): -437.848037
Heat capacity at 298.15 K (cal/mol K): 31.454
Atomization energy at 0 K (kcal/mol): -1579.399992424
Atomization energy at 298.15 K (kcal/mol): -1587.946037495
Atomization enthalpy at 298.15 K (kcal/mol): -1596.835957498
Atomization free energy at 298.15 K (kcal/mol): -1471.938448665