Molecule SMILES: N#CC12CC3(CC3)C1N2
Rotational constants A, B, C (GHz): 4.40598, 1.08024, 1.00044
Dipole moment mu (Debye): 5.2384
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1198.8543
Zero-point vibrational energy (Hartree): 0.136887
Internal energy at 0 K (Hartree): -380.825522
Internal energy at 298.15 K (Hartree): -380.817808
Enthalpy at 298.15 K (Hartree): -380.816863
Free energy at 298.15 K (Hartree): -380.85775
Heat capacity at 298.15 K (cal/mol K): 29.957
Atomization energy at 0 K (kcal/mol): -1711.977583908
Atomization energy at 298.15 K (kcal/mol): -1722.2467686931
Atomization enthalpy at 298.15 K (kcal/mol): -1731.729057192
Atomization free energy at 298.15 K (kcal/mol): -1595.956817389