Molecule SMILES: CC1(OC(=N)C1O)C#C
Rotational constants A, B, C (GHz): 2.59216, 1.31556, 1.15927
Dipole moment mu (Debye): 1.5445
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1119.8765
Zero-point vibrational energy (Hartree): 0.120942
Internal energy at 0 K (Hartree): -437.845524
Internal energy at 298.15 K (Hartree): -437.836114
Enthalpy at 298.15 K (Hartree): -437.83517
Free energy at 298.15 K (Hartree): -437.879707
Heat capacity at 298.15 K (cal/mol K): 34.159
Atomization energy at 0 K (kcal/mol): -1600.1241046581
Atomization energy at 298.15 K (kcal/mol): -1608.4398539261
Atomization enthalpy at 298.15 K (kcal/mol): -1617.329773929
Atomization free energy at 298.15 K (kcal/mol): -1491.811658695