Molecule SMILES: N#CC1CCC11CCC1
Rotational constants A, B, C (GHz): 2.41915, 1.42887, 1.08541
Dipole moment mu (Debye): 4.0797
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2871
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1180.2301
Zero-point vibrational energy (Hartree): 0.172161
Internal energy at 0 K (Hartree): -366.012437
Internal energy at 298.15 K (Hartree): -366.004048
Enthalpy at 298.15 K (Hartree): -366.003103
Free energy at 298.15 K (Hartree): -366.04568
Heat capacity at 298.15 K (cal/mol K): 32.099
Atomization energy at 0 K (kcal/mol): -1977.529980073
Atomization energy at 298.15 K (kcal/mol): -1990.0418820241
Atomization enthalpy at 298.15 K (kcal/mol): -2001.303158538
Atomization free energy at 298.15 K (kcal/mol): -1842.39779945