Molecule SMILES: O=C(C#C)N1C2CC1C2
Rotational constants A, B, C (GHz): 3.3402, 1.30601, 1.10093
Dipole moment mu (Debye): 3.8981
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1109.4427
Zero-point vibrational energy (Hartree): 0.123639
Internal energy at 0 K (Hartree): -400.661069
Internal energy at 298.15 K (Hartree): -400.653273
Enthalpy at 298.15 K (Hartree): -400.652329
Free energy at 298.15 K (Hartree): -400.69375
Heat capacity at 298.15 K (cal/mol K): 29.521
Atomization energy at 0 K (kcal/mol): -1621.052784826
Atomization energy at 298.15 K (kcal/mol): -1630.381961129
Atomization enthalpy at 298.15 K (kcal/mol): -1639.271881132
Atomization free energy at 298.15 K (kcal/mol): -1512.0538440171