Molecule SMILES: N#CC12CC1C1(CC1)C2
Rotational constants A, B, C (GHz): 4.19671, 1.08685, 1.00071
Dipole moment mu (Debye): 4.4159
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1215.4736
Zero-point vibrational energy (Hartree): 0.148364
Internal energy at 0 K (Hartree): -364.787362
Internal energy at 298.15 K (Hartree): -364.779513
Enthalpy at 298.15 K (Hartree): -364.778569
Free energy at 298.15 K (Hartree): -364.819671
Heat capacity at 298.15 K (cal/mol K): 30.807
Atomization energy at 0 K (kcal/mol): -1836.636011812
Atomization energy at 298.15 K (kcal/mol): -1847.7096631351
Atomization enthalpy at 298.15 K (kcal/mol): -1857.785575148
Atomization free energy at 298.15 K (kcal/mol): -1714.2886995551