Molecule SMILES: N#CC12CCC1=CCC2
Rotational constants A, B, C (GHz): 2.25454, 1.79734, 1.30753
Dipole moment mu (Debye): 4.3277
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1034.4685
Zero-point vibrational energy (Hartree): 0.149534
Internal energy at 0 K (Hartree): -364.815448
Internal energy at 298.15 K (Hartree): -364.807805
Enthalpy at 298.15 K (Hartree): -364.806861
Free energy at 298.15 K (Hartree): -364.847496
Heat capacity at 298.15 K (cal/mol K): 29.923
Atomization energy at 0 K (kcal/mol): -1854.260229586
Atomization energy at 298.15 K (kcal/mol): -1865.463147763
Atomization enthalpy at 298.15 K (kcal/mol): -1875.539059776
Atomization free energy at 298.15 K (kcal/mol): -1731.74913748