Molecule SMILES: C#CC12C3C4OC1C4N23
Rotational constants A, B, C (GHz): 4.12465, 1.52676, 1.38109
Dipole moment mu (Debye): 0.5827
Isotropic polarizability alpha (Bohr^3): 71.5
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 915.8048
Zero-point vibrational energy (Hartree): 0.101029
Internal energy at 0 K (Hartree): -399.410135
Internal energy at 298.15 K (Hartree): -399.403826
Enthalpy at 298.15 K (Hartree): -399.402881
Free energy at 298.15 K (Hartree): -399.440733
Heat capacity at 298.15 K (cal/mol K): 25.708
Atomization energy at 0 K (kcal/mol): -1463.9320613341
Atomization energy at 298.15 K (kcal/mol): -1472.417238032
Atomization enthalpy at 298.15 K (kcal/mol): -1480.120538516
Atomization free energy at 298.15 K (kcal/mol): -1366.9969810501