Molecule SMILES: Cn1c(cnc1O)C#C
Rotational constants A, B, C (GHz): 3.47346, 1.33327, 0.96934
Dipole moment mu (Debye): 2.1678
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1141.7893
Zero-point vibrational energy (Hartree): 0.112429
Internal energy at 0 K (Hartree): -416.823166
Internal energy at 298.15 K (Hartree): -416.814456
Enthalpy at 298.15 K (Hartree): -416.813512
Free energy at 298.15 K (Hartree): -416.857371
Heat capacity at 298.15 K (cal/mol K): 31.392
Atomization energy at 0 K (kcal/mol): -1574.165939855
Atomization energy at 298.15 K (kcal/mol): -1582.032392679
Atomization enthalpy at 298.15 K (kcal/mol): -1590.329316677
Atomization free energy at 298.15 K (kcal/mol): -1472.500696729