Molecule SMILES: O=C1CNC(CO1)C#C
Rotational constants A, B, C (GHz): 4.71727, 1.01732, 0.86545
Dipole moment mu (Debye): 3.6295
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1265.3233
Zero-point vibrational energy (Hartree): 0.12457
Internal energy at 0 K (Hartree): -437.870922
Internal energy at 298.15 K (Hartree): -437.862657
Enthalpy at 298.15 K (Hartree): -437.861713
Free energy at 298.15 K (Hartree): -437.904146
Heat capacity at 298.15 K (cal/mol K): 30.615
Atomization energy at 0 K (kcal/mol): -1616.0615782401
Atomization energy at 298.15 K (kcal/mol): -1625.095825313
Atomization enthalpy at 298.15 K (kcal/mol): -1633.985745316
Atomization free energy at 298.15 K (kcal/mol): -1507.147351146