Molecule SMILES: CC1C2C3CC3(C#C)N12
Rotational constants A, B, C (GHz): 2.42631, 1.84376, 1.25579
Dipole moment mu (Debye): 1.7839
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1032.5633
Zero-point vibrational energy (Hartree): 0.146751
Internal energy at 0 K (Hartree): -364.714978
Internal energy at 298.15 K (Hartree): -364.706878
Enthalpy at 298.15 K (Hartree): -364.705934
Free energy at 298.15 K (Hartree): -364.747138
Heat capacity at 298.15 K (cal/mol K): 32.168
Atomization energy at 0 K (kcal/mol): -1791.214400356
Atomization energy at 298.15 K (kcal/mol): -1802.1305469201
Atomization enthalpy at 298.15 K (kcal/mol): -1812.206458933
Atomization free energy at 298.15 K (kcal/mol): -1668.7735892581