Molecule SMILES: N#CC1C2C3C4C3C2C14
Rotational constants A, B, C (GHz): 4.1352, 1.47985, 1.40938
Dipole moment mu (Debye): 4.2441
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 931.2535
Zero-point vibrational energy (Hartree): 0.126715
Internal energy at 0 K (Hartree): -363.552672
Internal energy at 298.15 K (Hartree): -363.546419
Enthalpy at 298.15 K (Hartree): -363.545475
Free energy at 298.15 K (Hartree): -363.583353
Heat capacity at 298.15 K (cal/mol K): 25.632
Atomization energy at 0 K (kcal/mol): -1689.708544516
Atomization energy at 298.15 K (kcal/mol): -1700.0065947151
Atomization enthalpy at 298.15 K (kcal/mol): -1708.896514718
Atomization free energy at 298.15 K (kcal/mol): -1579.710609379