Molecule SMILES: N#CC#CC12CC1CC2
Rotational constants A, B, C (GHz): 5.63279, 0.72697, 0.69148
Dipole moment mu (Debye): 5.9578
Isotropic polarizability alpha (Bohr^3): 93.58
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1590.52
Zero-point vibrational energy (Hartree): 0.125058
Internal energy at 0 K (Hartree): -363.578827
Internal energy at 298.15 K (Hartree): -363.570781
Enthalpy at 298.15 K (Hartree): -363.569837
Free energy at 298.15 K (Hartree): -363.612035
Heat capacity at 298.15 K (cal/mol K): 29.916
Atomization energy at 0 K (kcal/mol): -1706.121042411
Atomization energy at 298.15 K (kcal/mol): -1715.2939689731
Atomization enthalpy at 298.15 K (kcal/mol): -1724.183888976
Atomization free energy at 298.15 K (kcal/mol): -1597.708822517