Molecule SMILES: CC1(C#C)C2OC(=N)C12
Rotational constants A, B, C (GHz): 3.96857, 1.13733, 1.08794
Dipole moment mu (Debye): 2.1391
Isotropic polarizability alpha (Bohr^3): 78.67
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1141.1115
Zero-point vibrational energy (Hartree): 0.122195
Internal energy at 0 K (Hartree): -400.684115
Internal energy at 298.15 K (Hartree): -400.675746
Enthalpy at 298.15 K (Hartree): -400.674802
Free energy at 298.15 K (Hartree): -400.716822
Heat capacity at 298.15 K (cal/mol K): 31.924
Atomization energy at 0 K (kcal/mol): -1635.5143572401
Atomization energy at 298.15 K (kcal/mol): -1644.4839708861
Atomization enthalpy at 298.15 K (kcal/mol): -1653.373890889
Atomization free energy at 298.15 K (kcal/mol): -1526.531731665