Molecule SMILES: OC1CN2CC12C#C
Rotational constants A, B, C (GHz): 3.40378, 1.80333, 1.45693
Dipole moment mu (Debye): 1.758
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 881.4654
Zero-point vibrational energy (Hartree): 0.117776
Internal energy at 0 K (Hartree): -362.575224
Internal energy at 298.15 K (Hartree): -362.567726
Enthalpy at 298.15 K (Hartree): -362.566782
Free energy at 298.15 K (Hartree): -362.606731
Heat capacity at 298.15 K (cal/mol K): 28.618
Atomization energy at 0 K (kcal/mol): -1471.032325669
Atomization energy at 298.15 K (kcal/mol): -1479.659319401
Atomization enthalpy at 298.15 K (kcal/mol): -1487.956870908
Atomization free energy at 298.15 K (kcal/mol): -1370.423807699