Molecule SMILES: N#CC1CC11CCC1
Rotational constants A, B, C (GHz): 3.86739, 1.53494, 1.30228
Dipole moment mu (Debye): 4.2881
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 972.552
Zero-point vibrational energy (Hartree): 0.142985
Internal energy at 0 K (Hartree): -326.720924
Internal energy at 298.15 K (Hartree): -326.713434
Enthalpy at 298.15 K (Hartree): -326.71249
Free energy at 298.15 K (Hartree): -326.752951
Heat capacity at 298.15 K (cal/mol K): 28.12
Atomization energy at 0 K (kcal/mol): -1698.793619818
Atomization energy at 298.15 K (kcal/mol): -1709.203366619
Atomization enthalpy at 298.15 K (kcal/mol): -1718.686910136
Atomization free energy at 298.15 K (kcal/mol): -1585.396468428