Molecule SMILES: OC1(C#C)C2C3CN2C13
Rotational constants A, B, C (GHz): 3.60885, 1.47576, 1.1997
Dipole moment mu (Debye): 1.1971
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1021.788
Zero-point vibrational energy (Hartree): 0.12281
Internal energy at 0 K (Hartree): -400.600252
Internal energy at 298.15 K (Hartree): -400.592627
Enthalpy at 298.15 K (Hartree): -400.591683
Free energy at 298.15 K (Hartree): -400.632019
Heat capacity at 298.15 K (cal/mol K): 30.136
Atomization energy at 0 K (kcal/mol): -1582.8895699731
Atomization energy at 298.15 K (kcal/mol): -1592.326050315
Atomization enthalpy at 298.15 K (kcal/mol): -1601.215970318
Atomization free energy at 298.15 K (kcal/mol): -1473.3170859381