Molecule SMILES: N#CC1CC11CCC=C1
Rotational constants A, B, C (GHz): 3.17135, 1.22603, 1.04361
Dipole moment mu (Debye): 4.2018
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1179.1506
Zero-point vibrational energy (Hartree): 0.149054
Internal energy at 0 K (Hartree): -364.832617
Internal energy at 298.15 K (Hartree): -364.824629
Enthalpy at 298.15 K (Hartree): -364.823685
Free energy at 298.15 K (Hartree): -364.865548
Heat capacity at 298.15 K (cal/mol K): 30.523
Atomization energy at 0 K (kcal/mol): -1865.033931607
Atomization energy at 298.15 K (kcal/mol): -1876.0203591791
Atomization enthalpy at 298.15 K (kcal/mol): -1886.096271192
Atomization free energy at 298.15 K (kcal/mol): -1743.076929948