Molecule SMILES: O=C(OCC#C)C1CN1
Rotational constants A, B, C (GHz): 4.18254, 0.85233, 0.81952
Dipole moment mu (Debye): 1.7925
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1422.3141
Zero-point vibrational energy (Hartree): 0.122893
Internal energy at 0 K (Hartree): -437.848887
Internal energy at 298.15 K (Hartree): -437.839883
Enthalpy at 298.15 K (Hartree): -437.838939
Free energy at 298.15 K (Hartree): -437.884199
Heat capacity at 298.15 K (cal/mol K): 31.705
Atomization energy at 0 K (kcal/mol): -1602.2344174251
Atomization energy at 298.15 K (kcal/mol): -1610.804935347
Atomization enthalpy at 298.15 K (kcal/mol): -1619.69485535
Atomization free energy at 298.15 K (kcal/mol): -1494.630429123