Molecule SMILES: OCC1(CC(=O)N1)C#C
Rotational constants A, B, C (GHz): 2.41711, 1.28863, 1.01701
Dipole moment mu (Debye): 1.9021
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1183.8432
Zero-point vibrational energy (Hartree): 0.12209
Internal energy at 0 K (Hartree): -437.861896
Internal energy at 298.15 K (Hartree): -437.852868
Enthalpy at 298.15 K (Hartree): -437.851923
Free energy at 298.15 K (Hartree): -437.895827
Heat capacity at 298.15 K (cal/mol K): 33.445
Atomization energy at 0 K (kcal/mol): -1610.3976820061
Atomization energy at 298.15 K (kcal/mol): -1618.9531397121
Atomization enthalpy at 298.15 K (kcal/mol): -1627.842432206
Atomization free energy at 298.15 K (kcal/mol): -1501.927103775