Molecule SMILES: N#CC12CC1CC21CC1
Rotational constants A, B, C (GHz): 2.30034, 1.71664, 1.20933
Dipole moment mu (Debye): 4.2149
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1069.3814
Zero-point vibrational energy (Hartree): 0.148347
Internal energy at 0 K (Hartree): -364.787943
Internal energy at 298.15 K (Hartree): -364.78007
Enthalpy at 298.15 K (Hartree): -364.779126
Free energy at 298.15 K (Hartree): -364.820246
Heat capacity at 298.15 K (cal/mol K): 30.811
Atomization energy at 0 K (kcal/mol): -1837.000594541
Atomization energy at 298.15 K (kcal/mol): -1848.0591856481
Atomization enthalpy at 298.15 K (kcal/mol): -1858.135097661
Atomization free energy at 298.15 K (kcal/mol): -1714.64951723