Molecule SMILES: O=C1COCC(N1)C#C
Rotational constants A, B, C (GHz): 2.9601, 1.25484, 0.93041
Dipole moment mu (Debye): 3.3539
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1204.7421
Zero-point vibrational energy (Hartree): 0.124678
Internal energy at 0 K (Hartree): -437.878152
Internal energy at 298.15 K (Hartree): -437.869928
Enthalpy at 298.15 K (Hartree): -437.868984
Free energy at 298.15 K (Hartree): -437.911318
Heat capacity at 298.15 K (cal/mol K): 30.712
Atomization energy at 0 K (kcal/mol): -1620.5984683101
Atomization energy at 298.15 K (kcal/mol): -1629.6584432521
Atomization enthalpy at 298.15 K (kcal/mol): -1638.548363255
Atomization free energy at 298.15 K (kcal/mol): -1511.647845694