Molecule SMILES: CCC1OC(=N)C1C#C
Rotational constants A, B, C (GHz): 2.06627, 1.43283, 0.94219
Dipole moment mu (Debye): 2.6521
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1274.247
Zero-point vibrational energy (Hartree): 0.145837
Internal energy at 0 K (Hartree): -401.919337
Internal energy at 298.15 K (Hartree): -401.910084
Enthalpy at 298.15 K (Hartree): -401.90914
Free energy at 298.15 K (Hartree): -401.953757
Heat capacity at 298.15 K (cal/mol K): 33.91
Atomization energy at 0 K (kcal/mol): -1782.775659324
Atomization energy at 298.15 K (kcal/mol): -1792.967660502
Atomization enthalpy at 298.15 K (kcal/mol): -1803.043572515
Atomization free energy at 298.15 K (kcal/mol): -1661.496994894