Molecule SMILES: N=COC(=O)CC#C
Rotational constants A, B, C (GHz): 9.1711, 0.93191, 0.85031
Dipole moment mu (Debye): 0.3969
Isotropic polarizability alpha (Bohr^3): 63.28
HOMO energy (Hartree): -0.2766
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1255.9508
Zero-point vibrational energy (Hartree): 0.092575
Internal energy at 0 K (Hartree): -398.593011
Internal energy at 298.15 K (Hartree): -398.584585
Enthalpy at 298.15 K (Hartree): -398.583641
Free energy at 298.15 K (Hartree): -398.627
Heat capacity at 298.15 K (cal/mol K): 28.495
Atomization energy at 0 K (kcal/mol): -1345.860595403
Atomization energy at 298.15 K (kcal/mol): -1352.127527786
Atomization enthalpy at 298.15 K (kcal/mol): -1359.239087283
Atomization free energy at 298.15 K (kcal/mol): -1259.924492871