Molecule SMILES: N=COC(=O)C#CC#C
Rotational constants A, B, C (GHz): 5.5591, 0.63287, 0.56819
Dipole moment mu (Debye): 1.3626
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.0879
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1795.7733
Zero-point vibrational energy (Hartree): 0.074743
Internal energy at 0 K (Hartree): -435.449825
Internal energy at 298.15 K (Hartree): -435.440919
Enthalpy at 298.15 K (Hartree): -435.439975
Free energy at 298.15 K (Hartree): -435.484614
Heat capacity at 298.15 K (cal/mol K): 30.265
Atomization energy at 0 K (kcal/mol): -1352.504660695
Atomization energy at 298.15 K (kcal/mol): -1357.582463523
Atomization enthalpy at 298.15 K (kcal/mol): -1364.100399506
Atomization free energy at 298.15 K (kcal/mol): -1271.31440873