Molecule SMILES: N#CC1CCC2CCC12
Rotational constants A, B, C (GHz): 2.87171, 1.40978, 1.1074
Dipole moment mu (Debye): 4.2488
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2974
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 1137.257
Zero-point vibrational energy (Hartree): 0.174062
Internal energy at 0 K (Hartree): -366.039073
Internal energy at 298.15 K (Hartree): -366.031259
Enthalpy at 298.15 K (Hartree): -366.030315
Free energy at 298.15 K (Hartree): -366.071629
Heat capacity at 298.15 K (cal/mol K): 30.603
Atomization energy at 0 K (kcal/mol): -1994.244309797
Atomization energy at 298.15 K (kcal/mol): -2007.117029423
Atomization enthalpy at 298.15 K (kcal/mol): -2018.378933446
Atomization free energy at 298.15 K (kcal/mol): -1858.681030491