Molecule SMILES: O=CC#CC1C2CCN12
Rotational constants A, B, C (GHz): 3.9919, 0.87004, 0.79885
Dipole moment mu (Debye): 2.8705
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.18
Electronic spatial extent r2 (Bohr^2): 1419.5193
Zero-point vibrational energy (Hartree): 0.123684
Internal energy at 0 K (Hartree): -400.67389
Internal energy at 298.15 K (Hartree): -400.665566
Enthalpy at 298.15 K (Hartree): -400.664622
Free energy at 298.15 K (Hartree): -400.708106
Heat capacity at 298.15 K (cal/mol K): 29.584
Atomization energy at 0 K (kcal/mol): -1629.098077715
Atomization energy at 298.15 K (kcal/mol): -1638.0959292661
Atomization enthalpy at 298.15 K (kcal/mol): -1646.985849269
Atomization free energy at 298.15 K (kcal/mol): -1521.062363221