Molecule SMILES: NC1C(OC1=O)C#C
Rotational constants A, B, C (GHz): 3.64064, 1.56249, 1.20275
Dipole moment mu (Debye): 3.0018
Isotropic polarizability alpha (Bohr^3): 61.15
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 955.6312
Zero-point vibrational energy (Hartree): 0.094525
Internal energy at 0 K (Hartree): -398.574611
Internal energy at 298.15 K (Hartree): -398.566876
Enthalpy at 298.15 K (Hartree): -398.565932
Free energy at 298.15 K (Hartree): -398.606891
Heat capacity at 298.15 K (cal/mol K): 27.719
Atomization energy at 0 K (kcal/mol): -1334.314429803
Atomization energy at 298.15 K (kcal/mol): -1341.014970905
Atomization enthalpy at 298.15 K (kcal/mol): -1348.126530402
Atomization free energy at 298.15 K (kcal/mol): -1247.30591439