Molecule SMILES: CC1(O)C(OC1=N)C#C
Rotational constants A, B, C (GHz): 2.4321, 1.44531, 1.1989
Dipole moment mu (Debye): 2.3421
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1088.5012
Zero-point vibrational energy (Hartree): 0.121269
Internal energy at 0 K (Hartree): -437.84583
Internal energy at 298.15 K (Hartree): -437.836712
Enthalpy at 298.15 K (Hartree): -437.835767
Free energy at 298.15 K (Hartree): -437.879512
Heat capacity at 298.15 K (cal/mol K): 33.766
Atomization energy at 0 K (kcal/mol): -1600.3161224121
Atomization energy at 298.15 K (kcal/mol): -1608.815104308
Atomization enthalpy at 298.15 K (kcal/mol): -1617.704396802
Atomization free energy at 298.15 K (kcal/mol): -1491.68929444