Molecule SMILES: N=C(OC(=O)C#C)C#C
Rotational constants A, B, C (GHz): 3.32924, 1.06365, 0.92228
Dipole moment mu (Debye): 2.27
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2849
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1229.885
Zero-point vibrational energy (Hartree): 0.073624
Internal energy at 0 K (Hartree): -435.430285
Internal energy at 298.15 K (Hartree): -435.421386
Enthalpy at 298.15 K (Hartree): -435.420442
Free energy at 298.15 K (Hartree): -435.465023
Heat capacity at 298.15 K (cal/mol K): 30.812
Atomization energy at 0 K (kcal/mol): -1340.2431348351
Atomization energy at 298.15 K (kcal/mol): -1345.325330226
Atomization enthalpy at 298.15 K (kcal/mol): -1351.843266209
Atomization free energy at 298.15 K (kcal/mol): -1259.020879911