Molecule SMILES: CC#CC12CC(C1)N2C
Rotational constants A, B, C (GHz): 3.17537, 1.00443, 0.87807
Dipole moment mu (Debye): 1.227
Isotropic polarizability alpha (Bohr^3): 91.54
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1427.2131
Zero-point vibrational energy (Hartree): 0.169641
Internal energy at 0 K (Hartree): -365.913849
Internal energy at 298.15 K (Hartree): -365.904513
Enthalpy at 298.15 K (Hartree): -365.903569
Free energy at 298.15 K (Hartree): -365.949652
Heat capacity at 298.15 K (cal/mol K): 34.35
Atomization energy at 0 K (kcal/mol): -1915.6651227811
Atomization energy at 298.15 K (kcal/mol): -1927.5827737091
Atomization enthalpy at 298.15 K (kcal/mol): -1938.844677732
Atomization free energy at 298.15 K (kcal/mol): -1782.1393651981