Molecule SMILES: N#CC12CC1CC=CC2
Rotational constants A, B, C (GHz): 3.27353, 1.33299, 1.12008
Dipole moment mu (Debye): 4.3048
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1112.5577
Zero-point vibrational energy (Hartree): 0.149979
Internal energy at 0 K (Hartree): -364.8367
Internal energy at 298.15 K (Hartree): -364.829019
Enthalpy at 298.15 K (Hartree): -364.828075
Free energy at 298.15 K (Hartree): -364.868793
Heat capacity at 298.15 K (cal/mol K): 30.063
Atomization energy at 0 K (kcal/mol): -1867.596050854
Atomization energy at 298.15 K (kcal/mol): -1878.7751236891
Atomization enthalpy at 298.15 K (kcal/mol): -1888.851035702
Atomization free energy at 298.15 K (kcal/mol): -1745.113196653