Molecule SMILES: C#CC1C2COCCN12
Rotational constants A, B, C (GHz): 2.4342, 1.58184, 1.49862
Dipole moment mu (Debye): 0.536
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1000.6735
Zero-point vibrational energy (Hartree): 0.148432
Internal energy at 0 K (Hartree): -401.878806
Internal energy at 298.15 K (Hartree): -401.870914
Enthalpy at 298.15 K (Hartree): -401.86997
Free energy at 298.15 K (Hartree): -401.911118
Heat capacity at 298.15 K (cal/mol K): 30.74
Atomization energy at 0 K (kcal/mol): -1757.3420920451
Atomization energy at 298.15 K (kcal/mol): -1768.3881329721
Atomization enthalpy at 298.15 K (kcal/mol): -1778.464044985
Atomization free energy at 298.15 K (kcal/mol): -1634.740638643