Molecule SMILES: CC#CC1CC2(C)NC12
Rotational constants A, B, C (GHz): 5.15795, 0.77987, 0.74596
Dipole moment mu (Debye): 1.6076
Isotropic polarizability alpha (Bohr^3): 90.02
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1618.4125
Zero-point vibrational energy (Hartree): 0.169622
Internal energy at 0 K (Hartree): -365.950301
Internal energy at 298.15 K (Hartree): -365.940576
Enthalpy at 298.15 K (Hartree): -365.939632
Free energy at 298.15 K (Hartree): -365.98702
Heat capacity at 298.15 K (cal/mol K): 35.091
Atomization energy at 0 K (kcal/mol): -1938.5390808491
Atomization energy at 298.15 K (kcal/mol): -1950.2126307761
Atomization enthalpy at 298.15 K (kcal/mol): -1961.474534799
Atomization free energy at 298.15 K (kcal/mol): -1805.58812151