Molecule SMILES: CNC(C#C)C(=O)C=O
Rotational constants A, B, C (GHz): 2.01339, 1.31993, 0.95669
Dipole moment mu (Debye): 1.7954
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0945
HOMO-LUMO gap (Hartree): 0.1494
Electronic spatial extent r2 (Bohr^2): 1260.8631
Zero-point vibrational energy (Hartree): 0.120362
Internal energy at 0 K (Hartree): -437.844227
Internal energy at 298.15 K (Hartree): -437.83414
Enthalpy at 298.15 K (Hartree): -437.833196
Free energy at 298.15 K (Hartree): -437.880245
Heat capacity at 298.15 K (cal/mol K): 34.44
Atomization energy at 0 K (kcal/mol): -1599.310225485
Atomization energy at 298.15 K (kcal/mol): -1607.20115116
Atomization enthalpy at 298.15 K (kcal/mol): -1616.091071163
Atomization free energy at 298.15 K (kcal/mol): -1492.149258537