Molecule SMILES: CC#CC1C2OC(=N)C12
Rotational constants A, B, C (GHz): 2.95681, 1.09738, 0.93325
Dipole moment mu (Debye): 2.3234
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1299.7311
Zero-point vibrational energy (Hartree): 0.122947
Internal energy at 0 K (Hartree): -400.690631
Internal energy at 298.15 K (Hartree): -400.68199
Enthalpy at 298.15 K (Hartree): -400.681045
Free energy at 298.15 K (Hartree): -400.7259
Heat capacity at 298.15 K (cal/mol K): 30.81
Atomization energy at 0 K (kcal/mol): -1639.6032058841
Atomization energy at 298.15 K (kcal/mol): -1648.4021370821
Atomization enthalpy at 298.15 K (kcal/mol): -1657.291429576
Atomization free energy at 298.15 K (kcal/mol): -1532.2282583671