Molecule SMILES: CC#CC1(C)CC2CN12
Rotational constants A, B, C (GHz): 2.84793, 1.11388, 0.94465
Dipole moment mu (Debye): 1.6895
Isotropic polarizability alpha (Bohr^3): 88.4
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1351.061
Zero-point vibrational energy (Hartree): 0.169382
Internal energy at 0 K (Hartree): -365.947985
Internal energy at 298.15 K (Hartree): -365.93847
Enthalpy at 298.15 K (Hartree): -365.937526
Free energy at 298.15 K (Hartree): -365.983101
Heat capacity at 298.15 K (cal/mol K): 35.027
Atomization energy at 0 K (kcal/mol): -1937.0857700051
Atomization energy at 298.15 K (kcal/mol): -1948.8910968221
Atomization enthalpy at 298.15 K (kcal/mol): -1960.153000845
Atomization free energy at 298.15 K (kcal/mol): -1803.1289137391