Molecule SMILES: C#CC1OC2C3CN3C12
Rotational constants A, B, C (GHz): 3.18306, 1.60359, 1.33993
Dipole moment mu (Debye): 0.4449
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 963.8477
Zero-point vibrational energy (Hartree): 0.12404
Internal energy at 0 K (Hartree): -400.620114
Internal energy at 298.15 K (Hartree): -400.612946
Enthalpy at 298.15 K (Hartree): -400.612002
Free energy at 298.15 K (Hartree): -400.651576
Heat capacity at 298.15 K (cal/mol K): 28.575
Atomization energy at 0 K (kcal/mol): -1595.3531537311
Atomization energy at 298.15 K (kcal/mol): -1605.0764056861
Atomization enthalpy at 298.15 K (kcal/mol): -1613.966325689
Atomization free energy at 298.15 K (kcal/mol): -1485.589279451