Molecule SMILES: C#CC12OCC1C2C#N
Rotational constants A, B, C (GHz): 2.98237, 1.33576, 1.11673
Dipole moment mu (Debye): 4.8086
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1079.8703
Zero-point vibrational energy (Hartree): 0.099645
Internal energy at 0 K (Hartree): -399.477093
Internal energy at 298.15 K (Hartree): -399.469227
Enthalpy at 298.15 K (Hartree): -399.468283
Free energy at 298.15 K (Hartree): -399.509603
Heat capacity at 298.15 K (cal/mol K): 29.31
Atomization energy at 0 K (kcal/mol): -1505.9488089561
Atomization energy at 298.15 K (kcal/mol): -1513.456954141
Atomization enthalpy at 298.15 K (kcal/mol): -1521.160882134
Atomization free energy at 298.15 K (kcal/mol): -1410.2135258801