Molecule SMILES: N#CCC1CC2CC12
Rotational constants A, B, C (GHz): 5.64657, 1.2136, 1.12296
Dipole moment mu (Debye): 4.2336
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1062.3804
Zero-point vibrational energy (Hartree): 0.143408
Internal energy at 0 K (Hartree): -326.713747
Internal energy at 298.15 K (Hartree): -326.70644
Enthalpy at 298.15 K (Hartree): -326.705496
Free energy at 298.15 K (Hartree): -326.745705
Heat capacity at 298.15 K (cal/mol K): 27.547
Atomization energy at 0 K (kcal/mol): -1694.289987725
Atomization energy at 298.15 K (kcal/mol): -1704.814568673
Atomization enthalpy at 298.15 K (kcal/mol): -1714.29811219
Atomization free energy at 298.15 K (kcal/mol): -1580.849538214