Molecule SMILES: Cn1cnc(c1C#C)O
Rotational constants A, B, C (GHz): 2.15033, 1.86742, 1.00577
Dipole moment mu (Debye): 2.8155
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1114.3729
Zero-point vibrational energy (Hartree): 0.112481
Internal energy at 0 K (Hartree): -416.81976
Internal energy at 298.15 K (Hartree): -416.811159
Enthalpy at 298.15 K (Hartree): -416.810215
Free energy at 298.15 K (Hartree): -416.853048
Heat capacity at 298.15 K (cal/mol K): 31.444
Atomization energy at 0 K (kcal/mol): -1572.028644201
Atomization energy at 298.15 K (kcal/mol): -1579.963495506
Atomization enthalpy at 298.15 K (kcal/mol): -1588.260419504
Atomization free energy at 298.15 K (kcal/mol): -1469.787975322