Molecule SMILES: N=C1OCC1(C=O)C#C
Rotational constants A, B, C (GHz): 1.88862, 1.69793, 1.27909
Dipole moment mu (Debye): 2.0618
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1040.8628
Zero-point vibrational energy (Hartree): 0.098396
Internal energy at 0 K (Hartree): -436.64619
Internal energy at 298.15 K (Hartree): -436.637646
Enthalpy at 298.15 K (Hartree): -436.636701
Free energy at 298.15 K (Hartree): -436.679865
Heat capacity at 298.15 K (cal/mol K): 30.458
Atomization energy at 0 K (kcal/mol): -1475.382845566
Atomization energy at 298.15 K (kcal/mol): -1482.4649121401
Atomization enthalpy at 298.15 K (kcal/mol): -1490.168212624
Atomization free energy at 298.15 K (kcal/mol): -1380.1225868031