Molecule SMILES: N#CC12C3CN1CCC23
Rotational constants A, B, C (GHz): 3.0715, 1.49259, 1.41975
Dipole moment mu (Debye): 4.995
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 984.1915
Zero-point vibrational energy (Hartree): 0.139161
Internal energy at 0 K (Hartree): -380.84695
Internal energy at 298.15 K (Hartree): -380.840093
Enthalpy at 298.15 K (Hartree): -380.839149
Free energy at 298.15 K (Hartree): -380.878153
Heat capacity at 298.15 K (cal/mol K): 27.463
Atomization energy at 0 K (kcal/mol): -1725.42384676
Atomization energy at 298.15 K (kcal/mol): -1736.2308067581
Atomization enthalpy at 298.15 K (kcal/mol): -1745.713722766
Atomization free energy at 298.15 K (kcal/mol): -1608.759883516