Molecule SMILES: O=C(OCC1CN1)C#C
Rotational constants A, B, C (GHz): 4.5062, 0.75819, 0.67615
Dipole moment mu (Debye): 0.4947
Isotropic polarizability alpha (Bohr^3): 73.96
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1605.7973
Zero-point vibrational energy (Hartree): 0.122567
Internal energy at 0 K (Hartree): -437.840871
Internal energy at 298.15 K (Hartree): -437.831783
Enthalpy at 298.15 K (Hartree): -437.830839
Free energy at 298.15 K (Hartree): -437.87625
Heat capacity at 298.15 K (cal/mol K): 31.811
Atomization energy at 0 K (kcal/mol): -1597.2043052811
Atomization energy at 298.15 K (kcal/mol): -1605.722112447
Atomization enthalpy at 298.15 K (kcal/mol): -1614.61203245
Atomization free energy at 298.15 K (kcal/mol): -1489.6423600821