Molecule SMILES: N=C(OC(=O)C=O)C#C
Rotational constants A, B, C (GHz): 3.38089, 1.01967, 0.86865
Dipole moment mu (Debye): 3.5438
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0992
HOMO-LUMO gap (Hartree): 0.1776
Electronic spatial extent r2 (Bohr^2): 1264.7678
Zero-point vibrational energy (Hartree): 0.07343
Internal energy at 0 K (Hartree): -472.603242
Internal energy at 298.15 K (Hartree): -472.594306
Enthalpy at 298.15 K (Hartree): -472.593361
Free energy at 298.15 K (Hartree): -472.638487
Heat capacity at 298.15 K (cal/mol K): 29.947
Atomization energy at 0 K (kcal/mol): -1312.0993561851
Atomization energy at 298.15 K (kcal/mol): -1317.157706234
Atomization enthalpy at 298.15 K (kcal/mol): -1323.675014708
Atomization free energy at 298.15 K (kcal/mol): -1230.939224652