Molecule SMILES: N=COC(CC#C)C#C
Rotational constants A, B, C (GHz): 3.13835, 0.90655, 0.7366
Dipole moment mu (Debye): 2.9667
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1488.4798
Zero-point vibrational energy (Hartree): 0.120262
Internal energy at 0 K (Hartree): -400.667989
Internal energy at 298.15 K (Hartree): -400.658039
Enthalpy at 298.15 K (Hartree): -400.657095
Free energy at 298.15 K (Hartree): -400.703848
Heat capacity at 298.15 K (cal/mol K): 34.793
Atomization energy at 0 K (kcal/mol): -1625.395147106
Atomization energy at 298.15 K (kcal/mol): -1633.372669023
Atomization enthalpy at 298.15 K (kcal/mol): -1642.262589026
Atomization free energy at 298.15 K (kcal/mol): -1518.390429899