Molecule SMILES: C#CC1NC11CC2OC12
Rotational constants A, B, C (GHz): 3.61523, 1.16291, 1.07753
Dipole moment mu (Debye): 1.5426
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1141.4207
Zero-point vibrational energy (Hartree): 0.122855
Internal energy at 0 K (Hartree): -400.6345
Internal energy at 298.15 K (Hartree): -400.626697
Enthalpy at 298.15 K (Hartree): -400.625752
Free energy at 298.15 K (Hartree): -400.66693
Heat capacity at 298.15 K (cal/mol K): 30.248
Atomization energy at 0 K (kcal/mol): -1604.380498205
Atomization energy at 298.15 K (kcal/mol): -1613.705281945
Atomization enthalpy at 298.15 K (kcal/mol): -1622.594574439
Atomization free energy at 298.15 K (kcal/mol): -1495.224052637