Molecule SMILES: C#CC1N=COC2CC12
Rotational constants A, B, C (GHz): 3.19117, 1.47908, 1.15039
Dipole moment mu (Debye): 2.1994
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1046.5699
Zero-point vibrational energy (Hartree): 0.124868
Internal energy at 0 K (Hartree): -400.700617
Internal energy at 298.15 K (Hartree): -400.693044
Enthalpy at 298.15 K (Hartree): -400.692099
Free energy at 298.15 K (Hartree): -400.732941
Heat capacity at 298.15 K (cal/mol K): 29.241
Atomization energy at 0 K (kcal/mol): -1645.869510758
Atomization energy at 298.15 K (kcal/mol): -1655.338621568
Atomization enthalpy at 298.15 K (kcal/mol): -1664.227914062
Atomization free energy at 298.15 K (kcal/mol): -1536.646549236