Molecule SMILES: N#CC12CC3CC1CC23
Rotational constants A, B, C (GHz): 3.23944, 1.5836, 1.36735
Dipole moment mu (Debye): 4.3655
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 979.7407
Zero-point vibrational energy (Hartree): 0.151244
Internal energy at 0 K (Hartree): -364.802252
Internal energy at 298.15 K (Hartree): -364.795606
Enthalpy at 298.15 K (Hartree): -364.794662
Free energy at 298.15 K (Hartree): -364.833121
Heat capacity at 298.15 K (cal/mol K): 27.594
Atomization energy at 0 K (kcal/mol): -1845.979620822
Atomization energy at 298.15 K (kcal/mol): -1857.8081654721
Atomization enthalpy at 298.15 K (kcal/mol): -1867.884077485
Atomization free energy at 298.15 K (kcal/mol): -1722.728695605