Molecule SMILES: O=CN1CC2CC12C#C
Rotational constants A, B, C (GHz): 2.63761, 1.38082, 1.04585
Dipole moment mu (Debye): 3.9276
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1142.2936
Zero-point vibrational energy (Hartree): 0.12313
Internal energy at 0 K (Hartree): -400.697883
Internal energy at 298.15 K (Hartree): -400.689656
Enthalpy at 298.15 K (Hartree): -400.688712
Free energy at 298.15 K (Hartree): -400.730993
Heat capacity at 298.15 K (cal/mol K): 30.761
Atomization energy at 0 K (kcal/mol): -1644.153901152
Atomization energy at 298.15 K (kcal/mol): -1653.212621076
Atomization enthalpy at 298.15 K (kcal/mol): -1662.102541079
Atomization free energy at 298.15 K (kcal/mol): -1535.424161704