Molecule SMILES: C#CC1COCC11CN1
Rotational constants A, B, C (GHz): 2.13672, 1.72731, 1.17629
Dipole moment mu (Debye): 1.7687
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1088.4227
Zero-point vibrational energy (Hartree): 0.147881
Internal energy at 0 K (Hartree): -401.882464
Internal energy at 298.15 K (Hartree): -401.874139
Enthalpy at 298.15 K (Hartree): -401.873195
Free energy at 298.15 K (Hartree): -401.916055
Heat capacity at 298.15 K (cal/mol K): 31.593
Atomization energy at 0 K (kcal/mol): -1759.6375199671
Atomization energy at 298.15 K (kcal/mol): -1770.4118494971
Atomization enthalpy at 298.15 K (kcal/mol): -1780.48776151
Atomization free energy at 298.15 K (kcal/mol): -1637.838650576