Molecule SMILES: N#CC1C2CCCCC12
Rotational constants A, B, C (GHz): 2.29058, 1.47872, 1.43554
Dipole moment mu (Debye): 4.0712
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2769
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1068.3151
Zero-point vibrational energy (Hartree): 0.174456
Internal energy at 0 K (Hartree): -366.039408
Internal energy at 298.15 K (Hartree): -366.031522
Enthalpy at 298.15 K (Hartree): -366.030578
Free energy at 298.15 K (Hartree): -366.07178
Heat capacity at 298.15 K (cal/mol K): 31.024
Atomization energy at 0 K (kcal/mol): -1994.454525312
Atomization energy at 298.15 K (kcal/mol): -2007.28206429
Atomization enthalpy at 298.15 K (kcal/mol): -2018.543968313
Atomization free energy at 298.15 K (kcal/mol): -1858.77578435