Molecule SMILES: N#CC12COC(C1)C=C2
Rotational constants A, B, C (GHz): 3.4956, 1.46805, 1.32559
Dipole moment mu (Debye): 3.297
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 971.2979
Zero-point vibrational energy (Hartree): 0.126772
Internal energy at 0 K (Hartree): -400.757498
Internal energy at 298.15 K (Hartree): -400.750709
Enthalpy at 298.15 K (Hartree): -400.749765
Free energy at 298.15 K (Hartree): -400.788514
Heat capacity at 298.15 K (cal/mol K): 27.362
Atomization energy at 0 K (kcal/mol): -1681.562850187
Atomization energy at 298.15 K (kcal/mol): -1691.523928053
Atomization enthalpy at 298.15 K (kcal/mol): -1700.413848056
Atomization free energy at 298.15 K (kcal/mol): -1571.519106893