Molecule SMILES: CC1(CCOC1=N)C#C
Rotational constants A, B, C (GHz): 2.04495, 1.63442, 1.41498
Dipole moment mu (Debye): 2.8277
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1054.6829
Zero-point vibrational energy (Hartree): 0.147174
Internal energy at 0 K (Hartree): -401.939152
Internal energy at 298.15 K (Hartree): -401.930381
Enthalpy at 298.15 K (Hartree): -401.929437
Free energy at 298.15 K (Hartree): -401.972272
Heat capacity at 298.15 K (cal/mol K): 33.353
Atomization energy at 0 K (kcal/mol): -1795.209750159
Atomization energy at 298.15 K (kcal/mol): -1805.704210675
Atomization enthalpy at 298.15 K (kcal/mol): -1815.780122688
Atomization free energy at 298.15 K (kcal/mol): -1673.115324029