Molecule SMILES: CC1CC(C#C)N2CC12
Rotational constants A, B, C (GHz): 3.2754, 1.21362, 1.04036
Dipole moment mu (Debye): 1.8303
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0449
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1218.0359
Zero-point vibrational energy (Hartree): 0.171253
Internal energy at 0 K (Hartree): -365.963972
Internal energy at 298.15 K (Hartree): -365.955437
Enthalpy at 298.15 K (Hartree): -365.954492
Free energy at 298.15 K (Hartree): -365.996858
Heat capacity at 298.15 K (cal/mol K): 33.544
Atomization energy at 0 K (kcal/mol): -1947.1177563881
Atomization energy at 298.15 K (kcal/mol): -1959.5380420251
Atomization enthalpy at 298.15 K (kcal/mol): -1970.799318539
Atomization free energy at 298.15 K (kcal/mol): -1811.7615550521