Molecule SMILES: O=C1NCC(CO1)C#C
Rotational constants A, B, C (GHz): 4.9031, 1.01069, 0.86487
Dipole moment mu (Debye): 4.7952
Isotropic polarizability alpha (Bohr^3): 71.6
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1265.0833
Zero-point vibrational energy (Hartree): 0.125222
Internal energy at 0 K (Hartree): -437.89835
Internal energy at 298.15 K (Hartree): -437.890061
Enthalpy at 298.15 K (Hartree): -437.889117
Free energy at 298.15 K (Hartree): -437.931638
Heat capacity at 298.15 K (cal/mol K): 30.54
Atomization energy at 0 K (kcal/mol): -1633.272895092
Atomization energy at 298.15 K (kcal/mol): -1642.2920819491
Atomization enthalpy at 298.15 K (kcal/mol): -1651.182001952
Atomization free energy at 298.15 K (kcal/mol): -1524.3988285741