Molecule SMILES: CC12CC1(C#C)N1CC21
Rotational constants A, B, C (GHz): 2.36153, 1.69897, 1.35516
Dipole moment mu (Debye): 1.9967
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1032.9734
Zero-point vibrational energy (Hartree): 0.146388
Internal energy at 0 K (Hartree): -364.71957
Internal energy at 298.15 K (Hartree): -364.711291
Enthalpy at 298.15 K (Hartree): -364.710347
Free energy at 298.15 K (Hartree): -364.751981
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1794.095921684
Atomization energy at 298.15 K (kcal/mol): -1804.8997441371
Atomization enthalpy at 298.15 K (kcal/mol): -1814.97565615
Atomization free energy at 298.15 K (kcal/mol): -1671.8126153451