Molecule SMILES: CC#CC1C2CC(C)N12
Rotational constants A, B, C (GHz): 2.77128, 1.11751, 0.95691
Dipole moment mu (Debye): 1.9341
Isotropic polarizability alpha (Bohr^3): 88.53
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1341.4829
Zero-point vibrational energy (Hartree): 0.16978
Internal energy at 0 K (Hartree): -365.94391
Internal energy at 298.15 K (Hartree): -365.934372
Enthalpy at 298.15 K (Hartree): -365.933428
Free energy at 298.15 K (Hartree): -365.979237
Heat capacity at 298.15 K (cal/mol K): 34.645
Atomization energy at 0 K (kcal/mol): -1934.5286708301
Atomization energy at 298.15 K (kcal/mol): -1946.3195649401
Atomization enthalpy at 298.15 K (kcal/mol): -1957.581468963
Atomization free energy at 298.15 K (kcal/mol): -1800.7042189631