Molecule SMILES: CC12OC(=N)C1C2C#C
Rotational constants A, B, C (GHz): 2.07879, 1.77233, 1.17434
Dipole moment mu (Debye): 2.8889
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1081.4314
Zero-point vibrational energy (Hartree): 0.122169
Internal energy at 0 K (Hartree): -400.69006
Internal energy at 298.15 K (Hartree): -400.681643
Enthalpy at 298.15 K (Hartree): -400.680699
Free energy at 298.15 K (Hartree): -400.722938
Heat capacity at 298.15 K (cal/mol K): 31.943
Atomization energy at 0 K (kcal/mol): -1639.244898245
Atomization energy at 298.15 K (kcal/mol): -1648.184391459
Atomization enthalpy at 298.15 K (kcal/mol): -1657.074311462
Atomization free energy at 298.15 K (kcal/mol): -1530.369576709