Molecule SMILES: CC12CC3CC1(C#C)N23
Rotational constants A, B, C (GHz): 2.82905, 1.68835, 1.21818
Dipole moment mu (Debye): 1.77
Isotropic polarizability alpha (Bohr^3): 83.57
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1044.5363
Zero-point vibrational energy (Hartree): 0.147044
Internal energy at 0 K (Hartree): -364.731683
Internal energy at 298.15 K (Hartree): -364.723657
Enthalpy at 298.15 K (Hartree): -364.722713
Free energy at 298.15 K (Hartree): -364.763759
Heat capacity at 298.15 K (cal/mol K): 31.805
Atomization energy at 0 K (kcal/mol): -1801.696938201
Atomization energy at 298.15 K (kcal/mol): -1812.6595204311
Atomization enthalpy at 298.15 K (kcal/mol): -1822.735432444
Atomization free energy at 298.15 K (kcal/mol): -1679.2034163471